Siste publikasjoner

• Mahalaxmi, Paraman; Veerapandy, Vasu & Ponniah, Vajeeston (2026). First-Principles Investigation into Structural and Optoelectronic Properties of Mixed Halide Perovskites CsPbBr<inf>3–y</inf>X<inf>y</inf>(X = I, Cl, F; y = 0, 1, 2, 3) Using GGA, mBJ, mBJ + SOC, and HSE Functionals. ACS Omega. 11(37), s. 56209–56223. doi: 10.1021/acsomega.6c06754. Fulltekst i vitenarkiv
• Grandcolas, Mathieu; Løvoll, Marte; Dahl, Øystein; Thøgersen, Annett; Svenum, Ingeborg-Helene & Wenckstern, Holger Von [Vis alle 7 forfattere av denne artikkelen] (2026). Rapid thermal processing of photoanodes for solar water splitting: status, challenges and opportunities. Solar Energy Materials and Solar Cells. ISSN 0927-0248. 309, s. 1–9. doi: 10.1016/j.solmat.2026.114728. Fulltekst i vitenarkiv Vis sammendrag

  Rapid thermal processing (RTP) is gaining attention as an efficient alternative to conventional annealing of materials for photoelectrochemical (PEC) water splitting. By delivering ultrafast heating and precise temperature control, RTP introduces non-equilibrium conditions that enable metastable phase formation, defect engineering, and interfacial control, while preserving transparent conductive oxides (TCOs) essential for PEC architectures. These advantages improve crystallinity, activate dopants, and enhance interfacial quality without the drawbacks of prolonged furnace treatments. Recent studies report two- to fourfold increases in photocurrent density and negative onset potential shifts up to 300 mV for RTP-treated photoanodes, highlighting RTP's potential to accelerate PEC performance toward industrial benchmarks. Despite these advantages, RTP remains underutilized in PEC research, with challenges in process optimization, atmosphere control, and scalability still unresolved. This review summarizes current progress on RTP for several oxide photoanodes, compares its performance with that of conventional annealing processes, and discusses mechanistic insights. Future directions include hybrid thermal strategies, real-time diagnostics, and data-driven design to enable scalable PEC device manufacturing and sustainable solar hydrogen production.

• Dragland, Ruben Skjelstad; Schultheiß, Jan; Ushakov, I. N.; Proksch, R. & Meier, Dennis (2026). Interferometric Vector Piezoresponse Force Microscopy for Simultaneous Ferroelectric Domain and Crystallographic Orientation Mapping in Uniaxial Ferroelectric Polycrystals. Small. ISSN 1613-6810. doi: 10.1002/smll.75372.
• Afif, Abdulla Bin; Ivashenko, Oleksii; Kolstad, Alexandra Jahr & Sjåstad, Anja Olafsen (2026). Strain-Driven Honeycomb Reconstruction of Multilayered Rh/Pt(111). ACS Applied Materials & Interfaces. ISSN 1944-8244. 18(21), s. 30446–30455. doi: 10.1021/acsami.5c25647. Fulltekst i vitenarkiv
• Kernke, Robert; Richter, Carsten; Moneta, Joanna; Schülli, Tobias; Muzioł, Grzegorz & Bazioti, Kalliopi [Vis alle 9 forfattere av denne artikkelen] (2026). Stop-and-go dislocation dynamics in semiconductor heterostructures revealed by in-situ X-ray imaging. Acta Materialia. ISSN 1359-6454. 316, s. 122446–122446. doi: 10.1016/j.actamat.2026.122446. Fulltekst i vitenarkiv
• Esteves, Duarte Magalhães; He, Ru; Bazioti, Kalliopi; Magalhães, Sérgio; Sequeira, Miguel Carvalho & Santos, Luís Filipe [Vis alle 11 forfattere av denne artikkelen] (2026). Microtubes and nanomembranes by ion-beam-induced exfoliation of β-Ga2O3. Surfaces and Interfaces. 88, s. 109066–109066. doi: 10.1016/j.surfin.2026.109066. Fulltekst i vitenarkiv
• Okuda, Yoshiyuki; Ohta, Kenji; Mohn, Chris Erik; Nishihara, Yu; Takaichi, Goru & Kawaguchi-Imada, Saori [Vis alle 8 forfattere av denne artikkelen] (2026). Geophysical evidence of a nearly dry bridgmanite in the Earth’s lower mantle. Nature Communications. 17. doi: 10.1038/s41467-026-76621-1. Fulltekst i vitenarkiv Vis sammendrag

  Water in Earth’s mantle plays a crucial role in shaping geological and geochemical processes. While previous electrical conductivity measurements on major mantle minerals have constrained water content in the Earth’s mantle down to the mantle transition zone, the water content of the lower mantle remains experimentally unconstrained. This study measures the electrical conductivity of hydrous (Fe,Al)-bearing bridgmanite, synthesized with Fe and Al compositions representative of peridotitic lithology, at pressures up to 47 GPa and temperatures up to 2210 K. The results demonstrate that proton conduction is the predominant charge transport mechanism in hydrous (Fe,Al)-bearing bridgmanite under the investigated pressure-temperature conditions. Water incorporation markedly enhances the electrical conductivity of bridgmanite, increasing it by approximately an order of magnitude relative to that of dry samples. Extrapolation of the experimental data suggests that bridgmanite in the lower mantle contains less than 40–70 wt. ppm H 2 O near the top and at mid-mantle depths. These findings offer insight into potential hidden water reservoirs in Earth’s lower mantle.

• Kristian, Berland,; Claudia, Cardoso, & Valido, Dario Alejandro Leon (2026). [2606.12274] Plasmonic properties and correlation energies from a compact multipole representation of the dielectric response in 2D metals. http://arxiv.org/abs/cond-mat. Fulltekst i vitenarkiv Vis sammendrag

  Abstract page for arXiv paper 2606.12274: Plasmonic properties and correlation energies from a compact multipole representation of the dielectric response in 2D metals

• Mboyi, Clève D.; Rogowska, Melania; Desbois, Nicolas; Nilsen, Ola; Hansen, Per-Anders & Gros, Claude P. (2026). Diversely substituted porphyrins for molecular layer deposition and comparative studies of their physical properties. Journal of Physical Chemistry C. ISSN 1932-7447. doi: 10.1021/acs.jpcc.6c04698. Fulltekst i vitenarkiv Vis sammendrag

  Vapor-phase layer-by-layer deposition methods are capable of creating thin films of organic, inorganic, or hybrid organic–inorganic nanostructures. This approach allows the combination of the material properties of inorganic matrices with the molecular properties of organic molecules, such as building structures with optoelectronically active dye molecules. One such attractive class of dyes are the porphyrins. However, being macrocycles, their volatility is generally low, which significantly limits their use in vapor-based processes. We have therefore designed and synthesized variously substituted porphyrin macrocycles with the aim of tuning their sublimation properties, as well as their chemical reactivity, to enable their use in vapor deposition processes. A selection of these compounds has been used in molecular layer deposition (MLD) processes, proving their applicability and verifying that the porphyrin macrocycles retain their functional properties within the film material.

• Wen, Yabing & Norby, Truls (2026). Thermogravimetric analysis of the H/D isotope effect on hydration thermodynamics of Y-substituted BaZrO<inf>3</inf>. Solid State Ionics. ISSN 0167-2738. 445. doi: 10.1016/j.ssi.2026.117295. Fulltekst i vitenarkiv
• Andreassen, Magnus; Rosnes, Andreas; Petersen, Clemens; Schenk, Richard Justin; Both, Kevin Gregor & Bergum, Kristin [Vis alle 7 forfattere av denne artikkelen] (2026). Combinatorial Synthesis and Characterization of Lattice-Matched Ga2O3–Cr2O3 and Ga2O3–V2O3 Sesquioxide Alloys for Ultrawide-Bandgap Semiconductor Applications. Physica Status Solidi (a) applications and materials science. ISSN 1862-6300. 223(15). doi: 10.1002/pssa.70437. Fulltekst i vitenarkiv Vis sammendrag

  Gallium sesquioxide is a wide‐bandgap semiconductor of high interest for power electronics and deep UV‐sensing applications. The α‐phase ( E g  = 5.6 eV) can be synthesized with excellent crystal quality on isostructural Al 2 O 3 substrates, removing the need for expensive homoepitaxial growth that is required for the thermodynamically stable β‐phase ( E g  = 4.9 eV). Here, continuous composition spread material libraries of (Ga 1‐ x V x ) 2 O 3 and (Ga 1‐ x Cr x ) 2 O 3 with 0.05 <  x  < 0.45 are synthesized by pulsed laser deposition, and characterized structurally and optically with the aim of decreasing the optical absorption edge of α‐Ga 2 O 3 to expand the range of potential optoelectronic applications. The (Cr x Ga 1‐ x ) 2 O 3 material library remained stable in the rhombohedral α‐phase throughout the investigated compositional range, exhibiting high crystal quality with minimal changes to the unit cell parameters. A systematic shift in optical absorption edge from 5.5 to 3.9 eV is observed, as determined by spectrophotometry. The (Ga 1‐ x V x ) 2 O 3 material library exhibits a systematic shift from 5.2 to 2.9 eV with increasing x V , but a region of decreased crystal quality is observed for 0.11 ≤  x V  ≤ 0.20. Additionally, a secondary V 2 O 5 phase is observed for x V  > 0.23. Overall, bandgap engineering of α‐(Ga 1‐ x V x ) 2 O 3 and α‐(Ga 1‐ x Cr x ) 2 O 3 is demonstrated, and chromium substitution is identified as especially promising due to high crystallinity and systematic change of optical absorption edge.

• Rosnes, Andreas; Jiang, Bo; Nguyen, Phuong D.; Wang, Luyang; Wenckstern, Holger Von & Prytz, Øystein [Vis alle 7 forfattere av denne artikkelen] (2026). Multiple Stages of Metal Exsolution from Nonstoichiometric Perovskites. Journal of the American Chemical Society. ISSN 0002-7863. 148(31), s. 33486–33495. doi: 10.1021/jacs.6c08762. Fulltekst i vitenarkiv Vis sammendrag

  Exsolution enables controlled solid-state precipitation of metal nanoparticles from metal oxides, resulting in materials that exhibit excellent catalytic properties for electrochemical energy conversion. The diverse characteristics of particles exsolved at different temperatures indicate complex mechanisms that remain unresolved. Through a series of in situ electron microscopy, synchrotron X-ray diffraction, and thermogravimetry experiments on La0.2Ca0.7Ti0.9Sc0.05Cu0.05O3−δ across nanoscale wedges to μm-sized powders, multiple stages of exsolution are deconvoluted with increasing thermal activation: (1) minor exsolution of anchored surface nanoparticles, (2) exsolution of endoparticles within the bulk, and (3) diffusion and coalescing in the bulk and at the surfaces. Reconstruction of the perovskite surface by formation of nanoscopic steps and terraces proceeds concurrently with endoparticle growth. Moreover, distinct exsolution characteristics are observed in the near-surface region and deeper within the bulk, resulting in spherically and orthorhombically shaped endoparticles, respectively.

• Talic, Belma; Dayaghi, Amir Masoud; Singh, Kalpana; Stefan, Elena; Sunding, Martin Fleissner & Malerød-Fjeld, Harald [Vis alle 7 forfattere av denne artikkelen] (2026). Chemical stability of BaZr1−xCexO3−δ-based electrolytes in pressurized CO2. Solid State Ionics. ISSN 0167-2738. 444, s. 1–7. doi: 10.1016/j.ssi.2026.117251. Fulltekst i vitenarkiv Vis sammendrag

  Acceptor doped barium cerates and zirconates are attractive electrolyte materials for use in proton ceramic electrochemical cells. However, the long-term stability of these materials may be compromised by their tendency to react with CO2. In this work, the chemical stability of the Zr-rich electrolyte materials BaZr0.8Ce0.1Y0.1O3−δ (BZCY81) and BaZr0.9Y0.1O3−δ (BZY10), and the Ce-rich electrolyte materials BaZr0.4Ce0.4Y0.2O3−δ (BZCY442) and BaZr0.4Ce0.4Y0.1Yb0.1O3−δ (BZCYYb4411) are studied in 10 bar CO2 at 500 °C for 150 h. X-ray diffraction and scanning electron microscopy analysis showed BaCO3 formation for the Ce-rich electrolytes, while the Zr-rich electrolytes showed excellent stability. The chemical stability of the Zr-rich electrolytes was further confirmed under 10% H2 in CO2 (10 bar) at 800 °C. Addition of NiO sintering aid to the Ce-rich electrolytes did not have a major impact on the chemical stability although the amount of BaCO3 formation appeared to be slightly reduced.

• Gupta, Rajiv; Saxena, Sunidhi; Jain, Chakresh; Tiwari, Kalpna; Agrawal, Namrata & Bhardwaj, Ashutosh [Vis alle 8 forfattere av denne artikkelen] (2026). TCAD modeling of proton irradiated thick (300μm) low gain avalanche detector. Semiconductor Science and Technology. ISSN 0268-1242. 41(8). doi: 10.1088/1361-6641/ae8ea7. Fulltekst i vitenarkiv
• Wanniarachchige, Chapa Pamodani Wanniarachchi; Ponniah, Vajeeston; Rahman, Talal & Velauthapillai, Dhayalan (2026). Mo- and Mo, X- doped (X = S, Se, Te) Anatase TiO2: insights from DFT and AIMD. Materials Research Express. 13(12). doi: 10.1088/2053-1591/ae79fc. Fulltekst i vitenarkiv Vis sammendrag

  Abstract Ab initio molecular dynamics (AIMD) simulations within the NVT ensemble using the Nosé thermostat along with density functional theory (DFT) calculations to investigate the structural, dynamic, thermodynamic, and electronic properties of a 108-atoms of Mo- and Mo, X-doped (X = S, Se, Te) anatase TiO 2 systems at 300, 450, and 600 K. The standard GGA + U bandgap of pure anatase TiO 2 (3.01 eV) is reduced to 0.99 eV (Mo), 1.52 eV (Mo, S), 1.68 eV (Mo, Se), and 1.43 eV (Mo, Te) due to the formation of mid-gap states and enhanced orbital hybridization, suggesting improved visible-light absorption. Our results show that Mo doping alone induces thermal and energetic instabilities, whereas co-doping with chalcogens (S, Se, and Te) progressively enhances lattice stability, with Mo, Te co-doping exhibiting thermal behaviour closest to that of pure TiO 2 . For the 48-atom models, optical property calculations reveal that Mo doping and Mo, X (X = S, Se, Te) co-doping strongly shift absorption from the ultraviolet into the visible and infrared regions. The co-doped systems exhibit enhanced absorption coefficients and lower reflectivity in the visible range, indicating superior light-harvesting capability, with the optical response red-shifting progressively as the anion size increases from S to Se to Te. AIMD simulations show that Mo-doped anatase, TiO 2 introduces local lattice rigidity but results in reduced thermal stability under finite-temperature conditions. Chalcogen co-doping (S, Se, and Te) enhances atomic mobility while improving overall thermal stability during AIMD simulations. Notably, Mo, Te- doped TiO 2 exhibits high thermal stability despite larger atomic displacements, indicating that stability is achieved through efficient energy dissipation via lattice flexibility. Radial distribution function analysis confirms that all systems retain a well-defined local Ti-O bonding environment, with no significant bond-length fluctuations or structural disorder, even in the presence of chalcogen co-doping.

• Roen, Stine; Strandbakke, Ragnar; Norby, Truls & Polfus, Jonathan (2026). Deconvoluting electrode polarization resistances underestimated due to electronic leakage in proton ceramic cells. Electrochimica Acta. ISSN 0013-4686. 575, s. 1–9. doi: 10.1016/j.electacta.2026.149534. Fulltekst i vitenarkiv Vis sammendrag

  Proton ceramic cells lose faradaic efficiency through electronic leakage in the electrolyte that electrochemical impedance spectroscopy cannot resolve directly. Proton conducting electrolytes such as BaZr0.7Ce0.2Y0.1O3 δ (BZCY721) exhibit non-negligible p-type electronic conductivity that short-circuits the electrode polarization processes, causing systematic underestimation of their impedances. Here, we apply a correction procedure in which the electronic resistance is placed in parallel with the faradaic resistances in equivalent-circuit analysis, thus yielding true electrode polarization resistances. The procedure is applied to a symmetric cell comprising porous Ba0.95La0.05Fe0.7Ni0.2Zn0.1O3 δ (BLFNZ) electrodes on BZCY721 and the ionic and electronic transport numbers are obtained by fitting the measured total electrolyte conductivity based on defect chemistry and transport equations. Accounting for the electronic short-circuit markedly alters the deconvoluted electrode polarization resistances, activation energies, pre-exponential factors, and reaction orders. The apparent electrode polarization resistance is underestimated by approximately one order of magnitude at 600◦C, and the activation energy is reduced from the apparent 1.3 eV to 0.8 eV. The corrected charge-transfer and mass-transfer conductances are consistent with proton transfer (p0O2 and p1/2H2O dependences) and combined oxygen exchange and oxide ion diffusion in the electrode (p1/4O2 and p0H2O dependences), respectively. The impact of the electronic leakage is quantified by equivalent circuit analysis of the electronic and faradaic conductances.

• Wang, Sen; Li, Shiying; Geng, Rui; Zhou, Bo; Wang, Pengfei & Qin, Zhangfeng [Vis alle 10 forfattere av denne artikkelen] (2026). The smallest Ni species triggering selective hydrogenation of CO2 to methane: Ni dimer embedded in MFI and enhancement of MnOx. Cuihuà xuébào. ISSN 0253-9837. 87, s. 113–125. doi: 10.1016/S1872-2067(26)65095-4. Fulltekst i vitenarkiv
• Denjean, Aurore Evelyne Francine; Badia, David Balcells & Flores, Ainara Nova (2026). Impact of metal and active site configurations in hydrogenation reactions with N-doped graphene single atom catalysts. Journal of Materials Chemistry A. ISSN 2050-7488. 14(12), s. 6885–6893. doi: 10.1039/d5ta08094k. Fulltekst i vitenarkiv Vis sammendrag

  Hydrogenation reactions are well-established transformations in both homogeneous and heterogeneous catalysis and are increasingly explored using single-atom catalysts (SACs). Despite this progress, a comprehensive understanding of the underlying reaction mechanisms remains limited, often restricted to specific systems. Moreover, the precise nature of the active sites is elusive, and their reactivity may be influenced by varying coordination numbers, hetero-atom doping, and other factors. To gain insight into hydrogenation reactions in nitrogen-doped graphene-based SACs, we conducted a thorough investigation into hydrogen transfer across Fe, Co, Mn, and Ru systems, considering different charges, spin states, pyrrolic and pyridinic sites. Our findings reveal substantial deviation from conventional homogeneous and heterogeneous systems, with SACs being strongly influenced by the nature of the active site. Analyses using Natural Bond Orbitals (NBO), natural charge, and natural decomposition analysis (NEDA) highlighted differences in nitrogen-metal interactions as a key factor driving the observed reactivity variations between Pyrr and Py systems, as well as between Ru and 1st-row metals.

• Liu, Huan; Makkonen, Ilja; Bazioti, Kalliopi; Zhao, Junlei; Azarov, Alexander & Kuznetsov, Andrej [Vis alle 7 forfattere av denne artikkelen] (2026). Band Offsets at β/γ-Ga2O3 Interface: A Comprehensive Ab Initio and Experimental Investigation. Journal of Physical Chemistry C. ISSN 1932-7447. 130(22), s. 7863–7873. doi: 10.1021/acs.jpcc.6c01872. Fulltekst i vitenarkiv
• Rasheed, Mouhammad Abu; Cao, Ning; Gerz, Isabelle; Deplano, G.; Signorile, M. & Flores, Ainara Nova [Vis alle 13 forfattere av denne artikkelen] (2026). Unraveling cyclohexane peroxidation pathways over a pMMO-inspired Cu-N4 complex: combined experimental and computational study. Journal of Catalysis. ISSN 0021-9517. 457. doi: 10.1016/j.jcat.2026.116813. Fulltekst i vitenarkiv Vis sammendrag

  The reactivity of a Cu–N4 complex with an imidazole-based ligand, inspired by the mono-CuB site suggested for particulate methane monooxygenase (pMMO), has been studied by catalytic testing, UV–Vis and XAS spectroscopies and DFT methods. The Cu–N4 complex was synthesized in Cu(I) and Cu(II) initial oxidation states, referred to as 1 and 2, respectively. Both were tested for cyclohexane (CyH) oxidation in acetonitrile (MeCN) at 25 °C and ambient pressure, using H2O2 as co-substrate. 1 showed higher activity in CyH oxidation than 2, with both forming cyclohexyl hydroperoxide (Cy–OOH) as the main product. In situ ultraviolet–visible (UV–Vis) and X-ray absorption (XAS) spectroscopies support a Cu(I)/Cu(II) redox cycle triggered by the excess amount of H2O2. Starting from 2, a slow reduction to Cu(I) and distinct Cu(II) signals, compared to those observed with 1, were detected using operando UV–Vis spectroscopy. Density functional theory (DFT) results suggest both Fenton- (via •OH and •OOH) and Cu(II)–oxyl-mediated reactions from 1 leading to C–H oxidation and H2O2 disproportionation. Kinetic data at 30 min of reaction indicate a ∼1st order reactivity with respect to H2O2 and Cu concentrations, and a fractional (∼0.5) order with respect to CyH, in line with the mechanism proposed by DFT calculations. These reaction orders change at 240 min of reaction, indicating catalyst decomposition by ligand oxidation, hydrolysis, or aggregation. This study highlights the importance of preventing the reaction of Cu(II)–oxyl with H2O2 and Fenton-type chemistry for efficient and selective oxidation of C–H to alcohol, providing hints for further catalyst design.

• Fernández, Javier García; Pokle, Anuj; Andreassen, Magnus; Prytz, Øystein; Grundmann, Marius & Wenckstern, Holger Von (2026). Ex Situ and In Situ Thermal Evolution and Crystallization of Amorphous (In,Ga)2O3. ACS Applied Electronic Materials. 8(11), s. 4582–4588. doi: 10.1021/acsaelm.6c00284. Fulltekst i vitenarkiv Vis sammendrag

  The present study investigates the structural evolution of amorphous (In,Ga)2O3 thin films grown by pulsed laser deposition and thermal annealing under vacuum (ex situ) and in situ transmission electron microscopy (TEM). Ex situ annealing results showed that the crystallization starts close to the substrate interface at 500 °C with randomly oriented nanocrystals, nanovoids, and on top of that, columnar grains of cubic c-(In,Ga)2O3. For the in situ TEM studies, we observed the formation of a heterogeneous polycrystalline mixture of elemental indium (In), monoclinic β-Ga2O3, and a minor contribution of c-In2O3 when annealed at 400 °C. Further annealing at 700 °C led to gradual evaporation of indium, resulting in a β-Ga2O3-dominated sample with nanovoids. These findings provide insights into phase stability, evolution, and elemental redistribution, which are critical for optimizing (In,Ga)2O3 thin films for optoelectronic applications.

• Strandbakke, Ragnar; Wachowski, Sebastian Lech; Balaguer, Maria; Vines, Lasse; Sky, Thomas Neset & Szpunar, Iga [Vis alle 12 forfattere av denne artikkelen] (2026). Governing principles of hydration of mixed proton conducting Co-based double perovskites. Nature Communications. 17, s. 1–10. doi: 10.1038/s41467-026-70212-w. Fulltekst i vitenarkiv Vis sammendrag

  Proton ceramic electrochemical cells PCECs hold promise for efficient, sustainable production and use of hydrogen. The positive electrodes are mixed proton conducting perovskites that facilitate water splitting and oxygen reduction, but the factors that determine the protonation are poorly under stood. Here, we establish the governing principles of protonation through a study of hydration of 45 double perovskites with the general formula AIAIICo2O6 δ, having Ba or Ba+Sr on AI and a mix of rare earths (Y and lanthanides Ln =La,Pr,Nd,Sm,Gd,Dy,Tb,Lu)onAII. We show how hydration is coupled to the A-site basicity and disorder as well as population of electron holes in the Co-O bond (Co oxidation state), promoted by a closed or semiclosed Ln 4f shell, i.e., Ln =La,Gd,Lu.

• Dai, Tian; Ahmed, Razan M. N.; North, Eira Tiberg; Valldor, Björn Martin & Koposov, Alexey Y. (2026). Exploring Antiperovskite Cathodes for Na‐Ion Batteries. ChemSusChem. ISSN 1864-5631. 19(10). doi: 10.1002/cssc.70723. Fulltekst i vitenarkiv Vis sammendrag

  Recently discovered cathode materials with antiperovskite (AP) structure have shown a promising performance in Li‐ion batteries. However, their applicability in other battery chemistries have not been well explored. In this work, an AP‐based cathode material, Li 2 FeSeO, was systematically studied for application in Na‐ion batteries (NIBs). Delithiated Li 0.8 FeSeO was used as a precursor for preparing an Na‐ion analog. The electrochemical characterization of Na‐based AP cathode revealed a reversible galvanostatic cycling behavior with an initial capacity of 129 mA g −1 and a capacity retention of 57% after 200 cycles when cycled at a current density of 10 mA g −1 . Up to 0.75 Na + can be reversibly inserted into the AP framework. Synchrotron operando and ex situ X‐ray studies revealed a working mechanism based on a dual redox behavior including both Fe and Se, with Se being the main redox actor. The (de)sodiation capacity below expected value is possibly attributed to the formation of a core–shell structure formed due to kinetic limitation of Na + diffusion into bulk structure, thus preventing a full utilization of the available redox activity. These findings establish AP cathodes as viable candidates for NIBs and provide mechanistic insights that can guide their future structural optimization.

• Vijayan, Athira; Andronic, Luminita; Rangasamy, Selvapriya; Galeckas, Augustinas; Abdikamalova, Dinara & Mayandi, Jeyanthinath [Vis alle 7 forfattere av denne artikkelen] (2026). Influence of silicon-modified TiO<inf>2</inf>nanocomposites on the photocatalytic degradation of methyl orange and imidacloprid. Zeitschrift für Physikalische Chemie. ISSN 0942-9352. doi: 10.1515/zpch-2025-0120. Fulltekst i vitenarkiv
• Whitlow, Harry James; Nagy, Gyula; Frost, Robert J.W.; Toyen, Donruedee; Bose, Deepanwita & McLaughlin, Aaron [Vis alle 11 forfattere av denne artikkelen] (2026). Ion microprobe determination of ex vivo trace element molarities: the LINAEUS code suite. Journal of Analytical Atomic Spectrometry. ISSN 0267-9477. doi: 10.1039/d5ja00505a. Fulltekst i vitenarkiv Vis sammendrag

  MeV-ion based analytical methods such as Particle Induced X-ray Emission (PIXE) using a MeV ion microprobe in conjunction with analysis codes such as GeoPIXE represent powerful methods for analysis of trace elements in biomedical samples. In order to make the method truly quantitative for thin biological samples, knowledge of the local composition and thickness is required. Here the development and application of the LINAEUS code package, a complementary companion code to the GeoPIXE code, are described. This provides regional major element (C, H, N and O) composition and thickness data from Elastic Backscattering Spectrometry (EBS) and Off-Axis Scanning Transmission Ion Microscopy (OA-STIM) measurements. The program suite employs the same dynamic analysis method as used in GeoPIXE. LINAEUS incorporates a tissue region detection procedure based on spatial correlation to mitigate bias due to void regions without tissue corresponding to blood vessels, etc. The results for healthy murine small-intestine tissue showed no differences in the C, H, N and O contents but did show differences in thickness that were attributed to morphological distortion during drying of the tissue section. The molarity of trace elements (S, Cl, K, Ca and Fe) exhibited differences between tissue regions. Ca “hot-spots” (10–30 µm regions with much enhanced Ca levels) reported in other simian tissue samples were observed. These could not be attributed to mineralisation and their origin remains unclear.

• Martínez-Laguna, Jonathan; Schmidtke, Inga Lena; Monti, Andrea; Rama, Raquel J.; Sánchez-Rodas, Daniel & Nicasio, M. Carmen [Vis alle 9 forfattere av denne artikkelen] (2026). Iridium-mediated methane dehydrogenation and methylidene (=CH<inf>2</inf>) transfer. Chem. ISSN 2451-9308. doi: 10.1016/j.chempr.2026.102999. Fulltekst i vitenarkiv
• Safy, Mohamed E. A.; Rama, Raquel J.; Both, Niklas F.; Badia, David Balcells; Junge, Kathrin & Beller, Matthias [Vis alle 7 forfattere av denne artikkelen] (2026). Leveraging Diamines to Unlock the Mn‐MACHO Catalyst in the Reduction of CO2 to Methanol. Angewandte Chemie International Edition. ISSN 1433-7851. 65(10). doi: 10.1002/anie.202524012. Fulltekst i vitenarkiv Vis sammendrag

  The conversion of CO 2 into energy‐dense liquid fuels, such as methanol, represents a cornerstone of sustainable chemistry; however, most homogeneous catalytic systems still rely on noble metals or Lewis acid additives. Here, we report the first protocol for amine‐assisted CO 2 hydrogenation to methanol using a Mn–MACHO catalyst without any Lewis acid co‐catalyst, achieving turnover numbers up to 45.2, the highest reported for Mn systems. A combined computational, microkinetic, and experimental study reveals that diamines dramatically enhance activity compared to monoamines by promoting a highly exergonic double amidation step. This thermodynamic driving force shifts the equilibrium away from formate resting states toward the active catalyst, thereby accelerating methanol formation. The correlation established between amidation free energies (Δ G amidation ) and methanol productivity provides a rational design principle for tailoring amine promoters across Ru‐ and Mn‐based MACHO catalysts. These insights advance the development of sustainable, base‐metal‐catalyzed CO 2 conversion strategies and open opportunities for integrated carbon capture and utilization.

• Wind, Julia; Ostrander, John; Gilljam, Johan Martin; Lian, Torleif; Wragg, David Stephen & Foss, Carl Erik Lie [Vis alle 9 forfattere av denne artikkelen] (2026). Detailed Characterization and Parameterization of a Large State-of-the-Art Commercial Li-Ion Pouch Cell: Part I. Cell Characterization. Journal of the Electrochemical Society. ISSN 0013-4651. 173(6). doi: 10.1149/1945-7111/ae508f. Fulltekst i vitenarkiv
• Vijayan, Athira; Andronic, Luminita; Rangasamy, Selvapriya; Galeckas, Augustinas; Abdikamalova, Dinara & Mayandi, Jeyanthinath [Vis alle 7 forfattere av denne artikkelen] (2026). Influence of silicon-modified TiO2 nanocomposites on the photocatalytic degradation of methyl orange and imidacloprid. Zeitschrift für Physikalische Chemie. ISSN 0942-9352. doi: 10.1515/zpch-2025-0120. Fulltekst i vitenarkiv Vis sammendrag

  Abstract Titanium dioxide (TiO 2 ) and its composites are widely investigated for environmental remediation due to their favorable physicochemical properties. In this study, Si/TiO 2 nanocomposites were synthesized by incorporating a very low amount (0.1 wt%) of silicon nanoparticles prepared via a free-space reactor (FSR) into a TiO 2 matrix using a sol–gel method. Three types of silicon nanoparticles with distinct intrinsic properties, denoted as Si(1), Si(2), and Si(3), were employed to systematically evaluate the influence of silicon structure on photocatalytic performance under identical synthesis conditions. The photocatalytic activity of the nanocomposites and pristine TiO 2 was assessed using two reference pollutant molecules widely reported in the literature, methyl orange as a model dye and imidacloprid as a representative persistent organic contaminant, under UV, UV + visible, and visible-light irradiation using low-energy light sources. Among the investigated samples, Si(1)/TiO 2 exhibited the highest photocatalytic efficiency, achieving degradation rates of 94 % for methyl orange (UV irradiation, 240 min) and 60 % for imidacloprid (UV irradiation, 360 min), outperforming pristine TiO 2 (76 % and 53 %, respectively). The enhanced performance is attributed to improved interfacial charge transfer, optimized textural properties, and extended light absorption induced by silicon incorporation. The research demonstrates that Si/TiO 2 nanocomposites with ultra-low silicon content and reduced energy input represent promising, energy-efficient photocatalysts for sustainable water treatment and environmental remediation applications.

• Skurtveit, Amalie; North, Eira Tiberg; Berdiell, Izar Capel; Beek, Wouter Van; Wragg, David S. & Koposov, Alexey (2026). Operando X‐Ray Diffraction and Total Scattering Characterization of Battery Materials: Not Just a Pretty Picture. Advanced Energy Materials. ISSN 1614-6832. doi: 10.1002/aenm.202506777. Fulltekst i vitenarkiv Vis sammendrag

  The development of rechargeable batteries can be accelerated by the fundamental understanding of their chemistries. Multiple characterization techniques have been deployed to study the chemical processes in batteries, but structural studies at the atomic level using X‐ray diffraction (XRD) and total X‐ray scattering (TXS) show enduring popularity. These methods are relatively easy to apply in operando mode, where structural data is collected alongside electrochemical data under operating conditions. With a growing interest in this powerful methodology, it is important to review the general principles of operando XRD/TXS characterization and develop a set of guidelines for the collection, analysis, and presentation of data that are acceptable to the community and can lead to reliable, representative, and reproducible results that are easy to judge and compare. This Review aims to survey and discuss important steps in operando XRD and TXS. From cell and electrode design to data treatment, we survey the major experimental aspects of operando studies, pointing out potential pitfalls and identifying best‐practice. In addition, we review some unconventional experiments conducted in operando mode to illustrate how such methods can be used beyond studies of the early‐stage cycling mechanisms of battery active materials.

• Ousdal, Erlend Lemva; Bathen, Marianne Etzelmüller; Medeiros, Helton Goncalves de; Galeckas, Augustinas; Kumar, Piyush & Martins, Maria I.M. [Vis alle 10 forfattere av denne artikkelen] (2026). Control and tuning of color centers in 4H silicon carbide by application of electric field via Schottky diode. Materials Science in Semiconductor Processing. ISSN 1369-8001. 201. doi: 10.1016/j.mssp.2025.110097. Fulltekst i vitenarkiv Vis sammendrag

  The ability to tune and manipulate the energy and intensity of photons emitted from color centers in semiconductors is of great importance for developing point defect quantum emitters as a platform for future quantum technology (QT) applications. One of the promising materials to realize point defect based QT is silicon carbide (SiC), as it combines a plethora of color center candidates with mature material processing and device fabrication. Here we explore the use of a Schottky diode, fabricated on a highly doped n-type 4H-SiC epitaxial layer, to control and modulate defect-related emission under both forward and reverse bias conditions. Zero phonon lines (ZPLs) from three prominent color centers are investigated: V1, V1’ and V2 assigned to the silicon vacancy, B1 and B2 from the carbon antisite-vacancy pair, and PL4 of the divacancy complex. All the studied defect-related emission wavelengths are found to shift in response to applied bias, but with a varying magnitude and direction of the shift. The electric field-induced variations are assigned to Stark effect and current flow within the device. Furthermore, two unknown defect signatures, labeled K1 and K2, are observed in the vicinity (within 2 meV) of the V2 ZPL and exhibit a strong forward bias dependence. A possible origin related to silicon vacancies perturbed by nearby carbon antisites is discussed.

• Lábár, János L.; Cora, Ildikó; Pécz, Béla; Azarov, Alexander & Kuznetsov, Andrej (2026). Local deformations quantified with the common sublattice method. Nanoscale. ISSN 2040-3364. 18(4), s. 2264–2276. doi: 10.1039/d5nr03934g. Fulltekst i vitenarkiv Vis sammendrag

  Measurement of strain in epitaxial layers frequently faces the problem of localizing “perfectly” unstrained regions to use as a reference for the whole structure. Here, we develop a method for deducing such references in the unstrained substrate (with one crystal structure) to determine the local lattice deformations in the layer (with another crystal structure). The method works if there is a common sublattice in the layer and the substrate, so that the deviations from it may be used to interrelate the experimentally recorded data. The proof-of-concept is obtained using samples of cubic γ-Ga2O3 layers on a monoclinic β-Ga2O3 substrate, confirming that the new method overcomes several limitations of HRTEM-based methods. The precision of the method is ∼0.5% in strain values.

• Pavlyuk, Volodymyr; Kordan, Vasyl; Zelinska, Oksana; Pavlyuk, Nazar; Dmytriv, Grygoriy & Silva, Bruno Hessel [Vis alle 10 forfattere av denne artikkelen] (2026). Hydrogenation properties of composite materials based on yttrium substituted Mg17Al12. Journal of Alloys and Compounds. ISSN 0925-8388. 1057. doi: 10.1016/j.jallcom.2026.186660. Fulltekst i vitenarkiv
• Mubaiwa, Praise Tinotenda; Sabatino, Marisa Di; Khromov, Sergey; Nybrodahl, Marthe; Azarov, Alexander & Safarian, Jafar (2026). Challenges and Practices in the Analysis of Silicon Kerf from the PV Industry by Combinatorial Analytical Methods. Materials. 19(3), s. 541–541. doi: 10.3390/ma19030541. Fulltekst i vitenarkiv Vis sammendrag

  Exploitation of waste streams has gained prominence not only in sustainable use of resources but also as a potential source of raw materials. Silicon kerf is one such waste stream and its recycling has been quite topical in recent years. In the present study, the characterization of different industrial kerf samples was carried out using several techniques. The average metallic impurity concentration was approximately 400 ppmw with average particle size (D50) of 3.5 µm and surface area of approximately 33 m2/g. The inhomogeneity of kerf was shown to pose challenges like potential isotope interferences during analysis as well as being susceptible to high uncertainties and relative standard deviation (RSD). Remedies and best practices were recommended for successful characterization of such inhomogeneous materials.

• Mohn, Chris Erik; Fjellvåg, Helmer; Ponniah, Vajeeston; Valldor, Björn Martin & Bergum, Kristin (2026). Benchmarking Density Functional Theory for Accurate Calculation of Nitride Band Gaps. Journal of Chemical Theory and Computation. ISSN 1549-9618. 22(3), s. 1321–1337. doi: 10.1021/acs.jctc.5c01703. Fulltekst i vitenarkiv Vis sammendrag

  We benchmark exchange-correlation functionals for the calculation of fundamental band gaps of inorganic nitrides. These include conventional functionals such as the local density approximation (LDA), the generalized-gradient (Perdew–Burke–Ernzerhof) approximation (PBE), simple Slater exchange functionals (SLOC), specialized LDA/GGA-derived high local exchange (HLE16) and Armiento–Kümmel semilocal (AK13) functionals, meta-GGA functionals including TASK, the modified Becke–Johnson functional (mBJ), and Heyd–Scuseria–Ernzerhof (HSE06) hybrid functional, as well as quasiparticle GW theory. Since inorganic nitrides remain strongly under-represented in previous extensive benchmark studies, the current subdatabase contributes towards building a future large-scale balanced materials compilation of band gaps to benchmark theory. From a literature survey, we carefully collect 25 binary and 11 ternary nitrides with a focus on semiconductors spanning the periodic table, including ionic Li3N, antibixbyite-structured X3N2 (X = Be, Mg, Ca), early transition metals and lanthanides (e.g., ScN, YN, and LaN), ultrahard Th3P4-type structured M3N4 (M = Zr, Hf) compounds, promising photocatalysts Ta3N5, different polymorphs of III–V reference covalent nitrides (BN, AlN, GaN), and many M3N4 polymorphs (M = C, Si, and Ge) such as spinel-structured phases. Consistent with previous extensive benchmark tests, conventional LDA/PBE unsystematically largely underestimate band gaps with mean absolute errors (MAE) of >1.0 eV and mean absolute percentage errors (MAPE) of about 50%. Simple Slater exchange functional, SLOC, the GGA-derived AK13LDA and HLE16 functionals show improvement over LDA/PBE with MAE of 0.5–0.6 eV (MAPE ∼ 20–25%) with mBJ and HSE06 being the most accurate, with MAE = 0.30 and 0.28 eV (MAPE 12.1% and 11.1%), respectively. Strategies for the development of machine learning and the choice of appropriate exchange-correlation functionals for high-throughput large-scale material screening are discussed in light of these results.

• Muthukrishnan, S.; Ravindran, Vidya & Sjåstad, Anja Olafsen (2026). Nb2O5 and Nb10 nanocluster supported by TiO2 rutile (110) surfaces: A co-catalyst for the enhanced reduction of NO molecules by first principle study. Journal of Physics and Chemistry of Solids. ISSN 0022-3697. 208. doi: 10.1016/j.jpcs.2025.113040. Fulltekst i vitenarkiv
• Larsen, Aleksander Amble; Gorantla, Sandeep; Nguyen, Phuong Dan; Rosnes, Andreas; Xu, Yijiang & Iordanidou, Konstantina [Vis alle 10 forfattere av denne artikkelen] (2026). Atomic-Resolution EDS Characterization of Ordering in a β–Cu–Zn–Al Alloy. Metallurgical and Materials Transactions A. ISSN 1073-5623. doi: 10.1007/s11661-025-08093-9. Fulltekst i vitenarkiv Vis sammendrag

  Abstract Atomic ordering in single-crystal β –Cu–Zn–Al, relevant to the martensitic transformation and functional properties, is investigated using analytical STEM. Atomic-resolution EDS along the [110] zone axis, where all Wyckoff positions are spatially resolved, reveals three chemically distinct site occupancies. Correlation with HAADF-STEM contrast provides real-space evidence consistent with L2 1 ordering. In agreement with experiments, first-principles calculations show a slight energetic preference for L2 1 over D0 3 , with finite-temperature free-energy calculations indicating that this preference persists at elevated temperatures.

• Rahman, Jamil Ur; Soltani, Nayereh; Sunding, Martin Fleissner; Løvvik, Ole Martin; Gunnæs, Anette Eleonora & Finstad, Terje Gunnar [Vis alle 7 forfattere av denne artikkelen] (2026). Deciphering the structure of a high entropy Heusler antimonide. Acta Materialia. ISSN 1359-6454. Fulltekst i vitenarkiv
• Routh, Prahlad K.; Liu, Xihan; Redekop, Evgeniy; Lim, Jin Soo; Prodinger, Sebastian & Hoeven, Jessi E.S. van der [Vis alle 11 forfattere av denne artikkelen] (2025). Unraveling the Kinetics of Hydride Formation and Decomposition at Pd-Au Bimetallic Interfaces: A Combined Spectroscopic and Computational Study. Journal of the American Chemical Society. ISSN 0002-7863. 147(13), s. 11378–11389. doi: 10.1021/jacs.5c00842. Fulltekst i vitenarkiv
• Tharuman, Sharmila; Ponniah, Vajeeston; Chen, Shen Ming & Baskaran, Sambath (2025). Self powered real time sustainable energy harvesting and sensing using NiCo-Prussian blue analogue–based triboelectric nanogenerator. Chemical Engineering Journal. ISSN 1385-8947. 520. doi: 10.1016/j.cej.2025.165706. Fulltekst i vitenarkiv
• Ousdal, Erlend Lemva; Ghezellou, Misagh; Ul-Hassan, Jawad; Kuznetsov, Andrej; Vines, Lasse & Bathen, Marianne Etzelmüller (2025). Identification of electrically active defects in 6⁢𝐻-SiC. PHYSICAL REVIEW MATERIALS. 9(12). doi: 10.1103/qzfw-162p. Fulltekst i vitenarkiv Vis sammendrag

  Deep level defects in silicon carbide (SiC) are of great importance for developing both power electronics and quantum technology applications based on SiC material. While the more technologically mature 4⁢𝐻 polytype has been widely explored, electrical identification of deep level defect states in 6⁢𝐻 -SiC has not been completed. This work aims to identify irradiation-induced charge state transition levels arising from intrinsic defects in 6⁢𝐻 -SiC using deep level transient spectroscopy (DLTS) and the formation energy diagram formalism based on density functional theory (DFT) calculations. By comparing experimental results of 6⁢𝐻 -SiC epitaxial layers with measurements of 4⁢𝐻 -SiC material that has been grown under identical conditions, combined with DFT calculations, we assign possible origins for the observed DLTS-signatures.

• Petlund, Henrik; Tezel, Elif; Sypalyte, Goda; Molina, M. Asunción; Costley-Wood, Lucy & Szilagyi, Petra Agota [Vis alle 7 forfattere av denne artikkelen] (2025). Gas-Phase Electrocatalytic CO2 Reduction on Pd-Embedded UiO-67 Metal–Organic Framework Precatalysts Under Varying Relative Humidity Conditions. ChemSusChem. ISSN 1864-5631. s. 1–31. doi: 10.1002/cssc.202501929. Fulltekst i vitenarkiv Vis sammendrag

  Electrocatalytic CO2 reduction (ECO2R) to high-value chemicals is a promising method to upcycle emitted CO2, but it is also a fascinating scientific challenge. Catalyst materials, as well as cell configurations, play a pivotal role in the efficacy and efficiency of the ECO2R reaction, which also dictates reaction pathways and product selectivity. In this work, we employ the isotopological Zr- and Ce-based UiO-67 metal–organic frameworks (MOFs) that contain Pd species in a zero-gap gas diffusion cathode electrode configuration, where the water content, i.e., relative humidity (RH) level, in the CO2 gas stream can be varied. We show that only UiO-67-based MOFs containing Pd embedded in their pores can produce syngas, while the product selectivity can be controlled by varying the RH levels in the gas stream. The pristine MOFs (precatalysts) undergo chemical and structural transformation during the ECO2R reaction, forming the active catalysts toward CO2 electroreduction to syngas. Our work highlights the effect of water content on the selectivity during ECO2R, but also the need for predictive catalyst design for effective electroreduction of CO2 to high-value chemicals.

• Zhang, Qian; Li, Xiyu; Wang, Shifu; Wang, Sen; Geng, Rui & Wang, Pengfei [Vis alle 12 forfattere av denne artikkelen] (2025). Enhancement of CO2 Hydrogenation to Light Olefins by Developing a Higher Alcohols-Intermediate Route. Journal of the American Chemical Society. ISSN 0002-7863. 147(49), s. 45070–45083. doi: 10.1021/jacs.5c13493. Fulltekst i vitenarkiv
• Carretero-Palacios, S.; Esteso, V.; Li, Y.; Kuthe, S.; Brevik, I. & Iordanidou, Konstantina [Vis alle 10 forfattere av denne artikkelen] (2025). Impact of metal oxidation on ice growth and melting. Physical review B (PRB). ISSN 2469-9950. 111(8). doi: 10.1103/physrevb.111.085407. Fulltekst i vitenarkiv Vis sammendrag

  In this paper, we investigate the Casimir-Lifshitz free energy mechanism that governs both ice growth and melting near metal surfaces, with a particular focus on the role of oxidation. Our study reveals that metals such as gold, iron, and aluminum induce incomplete premelting, resulting in micron-sized liquid water layers when in contact with ice. These layers could have significant implications for the defrosting of metallic surfaces. When exposed to water vapor at the triple point, aluminum and other metals can induce the formation of notably thick layers of either liquid water or ice, which can theoretically become infinitely thick if other interactions are disregarded. However, when aluminum undergoes oxidation to form alumina, its behavior changes dramatically. Alumina surfaces cause complete melting when in direct contact with bulk ice and result in only micron-sized layers of water or ice in vapor conditions. In contrast, magnetite, the oxidized form of iron, retains metalliclike behavior due to its high dielectric constant, similar to other metals, and continues to support thick layers of water or ice. This distinction highlights the significant influence of oxidation on the dynamics of ice growth and melting near different metal surfaces.

• Shen, Yizhou & Haugsrud, Reidar (2025). Oxygen Surface Exchange Kinetics of Ce0.99Gd0.01O2−δ and La2Ce2O7−δ. Journal of the Electrochemical Society. ISSN 0013-4651. 172. doi: 10.1149/1945-7111/ae22e4. Fulltekst i vitenarkiv Vis sammendrag

  Exploring the influence of acceptor doping on oxygen exchange is essential to utilize electrochemical transport of oxygen in ceria-based materials. Through gas phase analysis (GPA) we have elucidated the mechanism of oxygen exchange on Ce 0.99 Gd 0.01 O 2− δ and La 2 Ce 2 O 7− δ under dry and humid conditions, scenarios commonly encountered in the practical working conditions of solid oxide electrochemical cells and oxygen transport membranes. The oxygen exchange is rate-limited by the dissociation of adsorbed molecular oxygen for both materials. La 2 Ce 2 O 7− δ exhibits a higher oxygen exchange rate with lower activation energy than Ce 0.99 Gd 0.01 O 2− δ . This has been interpreted to reflect primarily higher concentration of oxygen vacancies in La 2 Ce 2 O 7− δ compared to Ce 0.99 Gd 0.01 O 2− δ . However, this increase remains moderate under conditions of relatively low electron concentration. Humidity diminishes the exchange rate due to the dissociative adsorption of water molecules into the surface oxygen vacancies, forming hydroxyl groups effectively blocking reactive sites for oxygen species.

• Bråtalien, Lars Botolv; Nilsen, Ola; Saha, Dipankar; Mohn, Chris Erik; Chatzitakis, Athanasios & Valldor, Björn Martin (2025). Layered anion ordering in oxide chloride Ca2TlO3Cl. Dalton Transactions. ISSN 1477-9226. 54(31), s. 11887–11894. doi: 10.1039/d5dt01111f. Fulltekst i vitenarkiv Vis sammendrag

  Single crystals and polycrystals of the novel compound Ca2TlO3Cl can be obtained by gas-phase and solid-state reactions, respectively. The title compound's crystal structure is hexagonal (a = 3.8806(2) Å, c = 18.6168(7) Å, P63/mmc) as measured by single crystal X-ray diffraction. A Rietveld refinement on powder X-ray diffraction data confirms this crystal structure. The atomic arrangement can be described as a cation ordered anti-structure of ScAl3C3, with a homoleptically, five-fold oxygen coordinated Tl3+ that consitutes corner-sharing trigonal bipyramids. Between these Tl–O sheets, a Cl-layer is found, making the whole structure quasi-2D. Thermal expansion coefficients in the range 15–290 K, as estimated from X-ray powder diffraction data, reveal that the relative length of the crystallographic c-axis (α33) is more temperature dependent than that of the a-axis (α11) lengths. The brown color of the polycrystalline title compound was investigated by spectroscopic reflectometry measurements. These data suggest an optical band gap of either 1.4 eV (indirect) or about 2.4–2.7 eV (direct), depending on interpretation model. However, density funciton theory calculations deliver a band structure that indicates that indirect band gaps are most likely, but with a size of about 2.7 eV. This discrepancy is discussed as a result of further local excitation phenomena, like charge-transfers and crystal defects. Photo-electrochemical investigations suggest that the title compound has an n-type character and is electrochemically activated by solar light.

• Strandgaard, Magnus; Linjordet, Trond; Kneiding, Hannes; Burnage, Arron Luc; Nova, Ainara & Jensen, Jan Halborg [Vis alle 7 forfattere av denne artikkelen] (2025). A Deep Generative Model for the Inverse Design of Transition Metal Ligands and Complexes. JACS Au. 5(5), s. 2294–2308. doi: 10.1021/jacsau.5c00242. Fulltekst i vitenarkiv Vis sammendrag

  Deep generative models yielding transition metal complexes (TMCs) remain scarce despite the key role of these compounds in industrial catalytic processes, anticancer therapies, and the energy transition. Compared to drug discovery within the chemical space of organic molecules, TMCs pose further challenges, including the encoding of chemical bonds of higher complexity and the need to optimize multiple properties. In this work, we developed a generative model for the inverse design of transition metal ligands and complexes, based on the junction tree variational autoencoder (JT-VAE). After implementing a SMILES-based encoding of the metal–ligand bonds, the model was trained with the tmQMg-L ligand library, allowing for the generation of thousands of novel, highly diverse monodentate (κ1) and bidentate (κ2) ligands, including imines, phosphines, and carbenes. Further, the generated ligands were labeled with two target properties reflecting the stability and electron density of the associated homoleptic iridium TMCs: the HOMO–LUMO gap (ϵ) and the charge of the metal center (qIr). This data was used to implement a conditional model that generated ligands from a prompt, with the single- or dual-objective of optimizing either or both the ϵ and qIr properties and allowing for chemical interpretation based on the optimization trajectories. The optimizations also had an impact on other chemical properties, including ligand dissociation energies and oxidative addition barriers. A similar model was implemented to condition ligand generation by solubility and steric bulk.

• Safy, Mohamed E. A.; Rama, Raquel J.; Both, Niklas F.; Junge, Kathrin; Beller, Matthias & Nova, Ainara (2025). Kinetic Modeling of the Ru‐MACHO‐Catalyzed CO2 Hydrogenation to Methanol. ChemCatChem. ISSN 1867-3880. 17(19). doi: 10.1002/cctc.202500883. Fulltekst i vitenarkiv Vis sammendrag

  One of the most efficient and extensively studied homogeneous catalysts for CO 2 hydrogenation to methanol is the Ru‐MACHO‐Ph complex. However, the exact nature of the resting states of the catalyst, which could be Ru‐formate, Ru‐carbamate, and [Ru‐CO]⁺, as well as the contribution of various pathways for amide hydrogenation, remain unresolved questions. In this study, we employed a computational protocol including conformational search with a semiempirical method (GFN2‐xTB), followed by geometry optimization and energy calculations using density functional theory (M06/M06L) and coupled‐cluster (DLPNO‐CCSD(T)) methods to investigate the most plausible pathways for the CO 2 hydrogenation reaction assisted by dimethylamine (DMA). Microkinetic modeling was used to predict the methanol turnover number (TON), which aligns well with experimental data, and to analyze the proposed mechanisms and resting states of the catalyst. Our model indicates that dimethylformamide (DMF) is initially hydrogenated to hemiaminal through a metal‐ligand cooperative mechanism. The resulting hemiaminal is then decomposed via a methanol‐assisted organic reaction in a catalyst‐independent process. Additionally, Ru‐formate ( 3 ) was identified as the primary resting state, along with Ru‐carbamate ( 8 ). Furthermore, we found that increasing the DMA concentration enhances the methanol TON, in agreement with previous experimental results.

• Pupo, Rafael Cortez Sgroi; Garetto, Beatrice; Rasheed, Mouhammad Abu; Cao, Ning; Arstad, Bjørnar & Pourpoint, Frédérique [Vis alle 12 forfattere av denne artikkelen] (2025). C-H Activation with Cu(I) MOFs: The Pertinence of Natural-Like Active Centres and Their Facile Modification. Topics in catalysis. ISSN 1022-5528. 68(20), s. 2375–2392. doi: 10.1007/s11244-025-02218-5. Fulltekst i vitenarkiv Vis sammendrag

  Abstract The easy modulation of the first and second ligand spheres of the redox active centres in heterogenised enzyme-inspired catalysts is highly desirable for speeding up de-novo design and optimisation. In this study, we employ metal-organic framework (MOF) hosts, capable of emulating enzyme-like heterogenised Cu(I) active sites to study their catalytic performance. By leveraging on a post-synthetic modification (PSM) strategy, we modified the microenvironment around copper centres within the selected UiO-67 MOFs, thereby mimicking functionalities typical of enzymatic systems. In order to assess the feasibility of a facile modulation of the microenvironment around the active centre without recourse to organic chemistry approaches, our strategy also involved the incorporation of secondary guest molecules into the MOF matrix, such as phenol and propionamide. Through a thorough combined theoretical-experimental study, we demonstrate that the selected propionamide molecule coordinates to the redox-active cuprous centre, whereas phenol does not get adsorbed into the matrix. The synthesised materials were tested for a C–H activation reaction using cyclohexene as a model substrate and tert-butyl hydroperoxide ( t BuOOH) as oxidant, under aerobic conditions. The cuprous ions coordinated to the enzyme-like motifs showed catalytic activity for cyclohexene oxidation, and in addition, showed better performance compared with its cupric counterpart. The catalytic performance of the materials modulated with propionamide however was not significantly different from the parent catalyst, on account of the swift removal of the secondary guest molecule under reaction conditions.

• Hval, Halvor Høen & Fjellvåg, Helmer (2025). Tracking phase transformations in LiMn1.5+xNi0.5−xO4 by high resolution X-ray diffraction. Journal of Materials Chemistry A. ISSN 2050-7488. 13, s. 41122–41143. doi: 10.1039/d5ta05130d. Fulltekst i vitenarkiv Vis sammendrag

  The stability and structural aspects of three categories of quenched and annealed LMNO samples, representing different stages in the processing of realistic materials, were studied by synchrotron powder X-ray diffraction and Raman spectroscopy. The complex Li–Mn–Ni–O energy landscape opens for coexistence of up to five phases under non-equilibrium conditions. These were evaluated by Rietveld refinements, assisted by lattice parameter – composition correlations, which quantitatively confirmed the nominal bulk composition. Mn/Ni cation diffusion occurs at much lower temperatures (400 °C) than previously anticipated, evidenced by Mn/Ni cation ordering in LMNO and by the (back-)formation of rock salt (o-RS) and N-layered impurity phases. Raman data reveals local Mn/Ni ordering well before the formation of domains detectable by X-ray diffraction. The formation of o-RS and Mn/Ni ordering occurs within the same temperature window. We find that o-RS is most likely the cause for oxygen release, without formation of O-vacancies in the parent spinel. A Mn-enriched e-LMNO spinel phase can form at low temperature alongside the ordering process and back-transformation of Ni-rich impurities. Such Mn/Ni segregations are the main cause of Mn(III) formation in LMNO electrodes. The described procedure provides a basis for detailed analysis of practical LMNO materials, emphasizing that the o-RS phase must be considered an integral part of all such analyses. Operando SXRD data further show that ordered and disordered LMNO can be distinguished during cycling, that tetragonal variants form at deep discharge, and that o-RS remains largely undetectable due to its small amount.

• Joshi, Satya P.; Redekop, Evgeniy; Urpelainen, Samuli; Lithun, Maren Charlotte; Olsbye, Unni & Huttula, Marko (2025). Differentially pumped molecular beam extraction system to probe catalytic chemistry at ambient pressure conditions: A CFD-aided design. AIP Advances. 15(11). doi: 10.1063/5.0295383. Fulltekst i vitenarkiv Vis sammendrag

  We report a design and finite element fluid-dynamics modeling of a differentially pumped molecular beam extraction system. The system relies on two stages of pumping and consists of three sections: a catalytic reactor, a differential chamber, and an analysis chamber. The design is specifically tailored for integration with the analysis chamber housing a Hemispherical Deflection Electron Analyzer and a Time-of-Flight Mass Spectrometer (HDA-TOFMS) at the Nano and Molecular Systems Research Unit, University of Oulu, as well as a similar setup at the FinEstBeAMS beamline of the MAX IV Laboratory synchrotron radiation facility (Lund, Sweden). The differential chambers’ inlet samples gas from the effluent stream of a catalytic tubular (packed bed) reactor operating at 1 bar and delivers a well-defined molecular beam of the sampled gas into the analysis chamber, where the pressure is maintained in the range of 1 × 10−6 mbar for safe operation of the HDA-TOFMS. With this upgrade, we anticipate significant enhancements in the capability of the HDA-TOFMS based gas phase methodologies to investigate heterogeneous catalytic processes under industrially relevant conditions. The simulation studies for optimizing the design parameters were performed using COMSOL Multiphysics software. The free molecular flow module was utilized to simulate the pressure distribution within the model geometry. The simulation results indicated the formation of a narrow molecular beam feature in the analysis chamber. Under steady-state conditions, the simulated average pressures inside the differential and analysis vacuum chambers were in close agreement with calculations made using the analytical expression for conductance through a thin aperture.

• Langørgen, Amanda; Frodason, Ymir Kalmann; Jensen, Ingvild Julie Thue; Turiansky, Mark E.; Walle, Chris G. Van de & Vines, Lasse (2025). Formation of the E4* level in implanted β-Ga2O3. PHYSICAL REVIEW MATERIALS. 9. doi: 10.1103/3ktr-6kmw. Fulltekst i vitenarkiv
• Njoroge, Peter Ng'ang'a; Solemsli, Bjørn Gading; Wijerathne, Asanka; Berdiell, Izar Capel; Seremak, Agnieszka Patrycja & Chiesa, Mario [Vis alle 16 forfattere av denne artikkelen] (2025). Influence of Aluminum Distribution in Cu-MOR Systems on Methane-to-Methanol Conversion: A Combined Experimental and Theoretical Study. Journal of Physical Chemistry C. ISSN 1932-7447. 129(44), s. 20044–20056. doi: 10.1021/acs.jpcc.5c06045. Fulltekst i vitenarkiv Vis sammendrag

  A series of copper-mordenite (MOR) samples of different provenances were investigated in the methane-to-methanol (MTM) reaction after preparing their copper-exchanged analogues. Noticeable activity improvements were observed when biasing the Al framework distribution of the confined side-pocket toward 12-ring openings (T2 and T4 enrichment) over 8-ring openings (T1 and T3), achieved by using K+ or Na+ in the synthesis gel, respectively. This was rationalized by performing a geometry optimization algorithm using density functional theory (DFT) simulations, which revealed distortions in the structure of the pores among different idealized zeolite models. From this, effects on the copper species were observed, as evidenced from both electron paramagnetic resonance (EPR) spectroscopy and operando X-ray absorption spectroscopy (XAS), which suggested varying monomeric [Cu]2+/[CuOH]+ concentrations with intrinsic copper reducibility differences. Monte Carlo simulations on selected MOR structures of the experimental series exposed dimeric structures with more acute Cu–O–Cu angles, thereby suggesting a more reactive system for Cu-MOR based on K+ in the synthesis gel, in line with the experimental finding. The combined insights from simulations, calculations, and experiments have enabled us to establish a synthesis-structure–activity relationship for mordenite in methane conversion, highlighting the reactive interplay between pore geometry and copper speciation.

• Shen, Yizhou & Haugsrud, Reidar (2025). Apparent non-monotonic electrical conductivity relaxation of 1 % Gd-doped ceria. Solid State Ionics. ISSN 0167-2738. 431. doi: 10.1016/j.ssi.2025.117016. Fulltekst i vitenarkiv Vis sammendrag

  Steady-state and transient electrical conductivities of 1 % Gd-substituted ceria have been characterized from 550 to 800 °C under oxidizing conditions. The temperature and oxygen pressure dependencies of the steady-state conductivity resemble those of pristine ceria, with predominant n-type conductivity and some contribution of p-type conductivity under the most oxidizing conditions. Depending on temperature and oxygen partial pressure, the relaxation of the conductivity follows one-fold monotonic, two-fold monotonic, or non-monotonic behavior, despite the predominance of two charge carriers in the bulk material. Possible explanations for this peculiar phenomenon are discussed based on surface-exchange-limited oxygen exchange.

• Jankowski, Wojciech J.; Slager, Robert-Jan & Lange, Gunnar Felix (2025). Quantum geometric bounds in spinful systems with trivial band topology. Physical Review Research (PRResearch). 7(4). doi: 10.1103/zlxq-fxgc. Fulltekst i vitenarkiv Vis sammendrag

  We derive quantum geometric bounds in spinful systems with spin topology characterized by a single Z index protected by a spin gap. Our bounds provide geometric conditions on the spin topology, distinct from the known quantum geometric bounds associated with Wilson loops and nontrivial band topologies. As a result, we obtain broader bounds in time-reversal symmetric systems with a nontrivial Z 2 index and also bounds in systems with a trivial Z 2 index, where the quantum metric should be otherwise unbounded. We benchmark these findings with first-principles calculations in elemental bismuth realizing a nontrivial even spin-Chern number. Moreover, we connect these bounds to optical responses and show their robustness in the presence of disorder within a real-space marker formulation, demonstrating that spin-resolved quantum geometry is observable in realistic experimental settings of impure materials. Finally, we connect spin bounds to quantum Cramér-Rao bounds that are central to quantum metrology, showing that elemental Bi and other spin-topological phases hold promises for topological free fermion quantum sensors.

• Titov, Andrei; Klevtsov, Anton; Fedorenko, Elizaveta; Azarov, Alexander; Kuznetsov, Andrej & Karaseov, Platon (2025). Density and fractality of collision cascades in α-Ga2O3. Applied Physics Letters. ISSN 0003-6951. 127(15). doi: 10.1063/5.0288966. Fulltekst i vitenarkiv Vis sammendrag

  Control over radiation defect generation is essential while applying ion-beam technology to materials. In this work, we study disorder formation in rhombohedral polymorph of gallium oxide (α-Ga2O3) as a function of the bombarding ion mass. As such, we discriminate the impact of the collision cascades density, specifically its impact on the surface amorphization rates in α-Ga2O3. Importantly, along with collecting experimental data, we calculated collision cascades parameters using different algorithms based on the binary collision approximation predicting disorder accumulation trends observed in the experiments. Furthermore, we showed that collision cascades in α-Ga2O3 can be modeled within a fractal geometry framework, correlating fractal dimension with the collision cascade density. These results enhance the understanding of radiation defects in Ga2O3 polymorphs, applicable in the development of the ion beam technology in these interesting materials.

Se alle arbeider i NVA

• Häfliger, Philipp; Frøland, Mariann Carlsen & Stokke, Anne-Marie Korseberg (2026). Coffee & Chips - PhotoSense: Testing a biomolecular eye implant (UiO). doi: https:/www.forskningsparken.no/event/coffee-chips-fridays. Fulltekst i vitenarkiv
• Rongve, Anna Stray; Frøland, Mariann Carlsen & Stokke, Anne-Marie Korseberg (2026). Coffee & Chips - sensiBel - breaking the sound barrier with studio‑quality optical MEMS microphones (sensiBel). doi: https:/www.forskningsparken.no/event/coffee-chips-fridays. Fulltekst i vitenarkiv
• Halvorsen, Marius Mæhlum; Frøland, Mariann Carlsen & Stokke, Anne-Marie Korseberg (2026). Coffee & Chips - Silicon Radiation Sensors at SINTEF (SINTEF). doi: https:/www.forskningsparken.no/event/coffee-chip-march-26. Fulltekst i vitenarkiv
• Grepstad, Jon Olav; Frøland, Mariann Carlsen & Stokke, Anne-Marie Korseberg (2026). Coffee & Chips - Norwegian MEMS Enabling Next-Generation Gas Analysis (Tunable). doi: https:/www.forskningsparken.no/event/coffee-chip-april-26. Fulltekst i vitenarkiv
• Vines, Lasse; Frøland, Mariann Carlsen & Stokke, Anne-Marie Korseberg (2026). Coffee & Chips - Quantum technology initiatives in Norway and the center for Defects in Semiconductors for Quantum Sensing (UiO). doi: https:/www.forskningsparken.no/event/coffee-chip-may-26. Fulltekst i vitenarkiv
• Hoel, Robin; Frøland, Mariann Carlsen & Stokke, Anne-Marie Korseberg (2026). Coffee & Chips - Low Power WMCU Design - The hairy edge: striking a balance between low-power, performance and cost (Texas Instruments). doi: https:/www.forskningsparken.no/event/coffee-chips-fridays. Fulltekst i vitenarkiv
• Mikkelsen, Sindre; Frøland, Mariann Carlsen & Stokke, Anne-Marie Korseberg (2026). Coffee & Chips - Image sensors for automotive applications (Sony). doi: https:/www.forskningsparken.no/event/coffee-chips-fridays. Fulltekst i vitenarkiv
• Reksten, Anita; Fagerli, Frode Håskjold; Thøgersen, Annett; Kvello, Jannicke Hatlø; Nilssen, Benedicte Eikeland & Skomedal, Gunstein [Vis alle 8 forfattere av denne artikkelen] (2026). The Influence of Graphite Type and Morphology on the Dry Processing of Lithium-ion Battery Anodes. Fulltekst i vitenarkiv
• Kosler, Josef; Sjåstad, Anja Olafsen; Fjellvåg, Øystein Slagtern; Frommen, Christoph & Hauback, Bjørn Christian (2026). Study of Magnetic and Structural Properties of Ho1-xNdxVO3 for Hydrogen Liquefaction. Fulltekst i vitenarkiv
• Kumar, Abhishek; Fjellvåg, Helmer; Deledda, Stefano; Hauback, Bjørn Christian & Sjåstad, Anja Olafsen (2026). Composition-Tuned Phase Evolution in BCC (TiVZrNb)1-xMx HEAs (M = Ni, Fe, Mn, Co, Cr). Fulltekst i vitenarkiv
• Toktamyssova, Alina; Wragg, David Stephen; Kathribail, Anish Raj & Koposov, Alexey (2026). Battery-Grade Hard Carbon for Na-ion Batteries. Fulltekst i vitenarkiv Vis sammendrag

  Compared to its well spread Li-ion batteries (LIBs) predecessor, Na-ion batteries (NIBs) technology offers a potentially more environmentally friendly alternative with some performance advantages. Cost-effectiveness, safety, balance of power and energy density make NIBs as a preferable option for use in large-scale energy storage systems. Currently, the research in the field of NIBs is mainly focused on active materials with the aim of improving performance characteristics. Among many materials used for NIBs anodes, hard carbon (HC) materials are the most popular choice for commercial batteries or prototypes. However, the choice of precursors severely affects the electrochemical performance of these materials, making direct preparation of HC with programmed properties almost impossible. In this study, a comprehensive evaluation of potential precursors for HC anodes that are accessible in Norway will be beneficial to the greater scientific community. The application of a wide variety of characterization techniques for the different HC materials will help reinforce the basic understanding by deepening the comprehension of the basic relationships between the precursor, processing into HC, and final cell characterizations. It will be possible to fully correlate structural features with electrochemistry through operando characterization. The selection of the precursors for the project was driven by their scalability and local availability: they come from domestic sources, including industrial carbon provided by the industry partners and forestry waste. The main outcome of the proposed research is the development of low-cost battery-grade HCs with low environmental impact, stable and predictable electrochemical performance.

• Wragg, David Stephen (2026). Sodium Ion Batteries: Materials development and why it is important. doi: https:/www.ntnu.edu/fmebattery/news-webinar-recording-na-ion. Fulltekst i vitenarkiv
• Mishra, Mochan; Berdiell, Izar Capel; Bazioti, Kalliopi & Koposov, Alexey (2026). Revealing electrolyte-dependent behavior of Sn-based CA anodes for Na-ion batteries. Fulltekst i vitenarkiv
• Svenum, Ingeborg-Helene; Dahl, Øystein; Sunding, Martin Fleissner; Killi, Veronica Anne-Line Kathrine; Grandcolas, Mathieu & Andreassen, Magnus [Vis alle 10 forfattere av denne artikkelen] (2026). Operando insight into Fermi-level (un)pinning at Ta3N5/NiOx/electrolyte interfaces during photoelectrochemical water splitting. Fulltekst i vitenarkiv
• Wang, Luyang; Sun, Xinwei & Norby, Truls (2026). Surface protonic conduction on oxide and nitride materials at elevated temperatures. Fulltekst i vitenarkiv
• Frøland, Mariann Carlsen; Furlan, Riccardo; Bygdås, Martin; Olsen, Vegard Standeren; Bathen, Marianne Etzelmüller & Vines, Lasse (2026). Sputtered Aluminum Nitride Thin Films as Waveguides and Hosts for Single-Photon Emitters. Fulltekst i vitenarkiv Vis sammendrag

  AlN is a promising material for hosting quantum emitters and for use as optical waveguides. This work investigates the emission and structural properties of sputtered aluminium nitride thin films, with the aim of integrating these films into a quantum sensor.

• Bygdås, Martin; Zalandauskas, Vytautas; Frøland, Mariann Carlsen; Farsund, Øystein; Vines, Lasse & Bathen, Marianne Etzelmüller (2026). Intrinsic defects in AlN for single-photon emission and spin manipulation. Fulltekst i vitenarkiv Vis sammendrag

  AlN is a promising host for quantum emitters, with an ultra-wide band gap, piezoelectric properties and widely used in industry. Recent reports indicate the presence of single-photon emitters (SPEs) in AlN [1,2], but the responsible defects are unidentified. This work aims to contribute towards such an identification by modelling intrinsic defects in AlN and their magneto-optical properties using density functional theory (DFT).

• Wragg, David Stephen; Kathribail, Anish Raj; Berdiell, Izar Capel; Koposov, Alexey & Toktamyssova, Alina (2026). In situ and Operando studies of Hard Carbon. Fulltekst i vitenarkiv
• Skurtveit, Amalie; Berdiell, Izar Capel; Khairnar, Abhishek; Amrheim, Simon; Peters, Simone & Gottlinger, Mara [Vis alle 9 forfattere av denne artikkelen] (2026). Inorganic Coatings of Sulfide-Based Solid Electrolytes Through Atomic Layer Deposition. Fulltekst i vitenarkiv Vis sammendrag

  Solid-state batteries (SSBs) are regarded as a promising next-generation energy storage technology, offering a safer, more sustainable, and potentially cost-effective alternative compared to conventional Li-ion batteries (LIBs). The key component for high-performing SSBs is the solid-state electrolyte (SSE) with targeted properties (such as electrochemical stability window, performance, and safety). However, introduction of SSE also brings new challenges related to ionic conductivity, processability, recyclability, and the interface between the active material and the SSE that needs to be carefully controlled. These challenges are addressed with the FUNCY-SSB (FUNctional Coatings of sulfide electrolYtes for lithium Solid-State Batteries) project.

• Skurtveit, Amalie; Jr, Andrew Pastusic; Brennhagen, Anders; Maddar, Faduma M.; Mohn, Chris Erik & Karmakar, Abhoy [Vis alle 13 forfattere av denne artikkelen] (2026). Hidden Na5SbSe Unlocks Sb2Se3 Anodes for Na-Ion Batteries. Fulltekst i vitenarkiv Vis sammendrag

  Antimony selenide (Sb2Se3) is a promising alternative to commonly used NIB anodes, storing 12 Na+ per formula unit, to achieve a capacity of 670 mAh g-1. The (de)sodiation mechanism is very complex: the material progresses through multiple phases when interacting with Na+, including intercalation, con-version, and alloying reactions. These multiple chemical transformations may kinetically limit the material at high rates, however, Sb2Se3 can deliver almost 150 mAh g-1 at 5000 mA g-1. Understanding this unusual behavior is important not only to rationalize the electrochemical performance, but also for the design of other materials capable of working at high (dis)charge rates. Meanwhile, subtle phase transitions or transformations of active battery materials can be traced in operando X-ray diffraction (XRD), which enables the extraction of real-time information about potentially hidden mechanistic pathways, including the discovery of new materials. In this study, Na5SbSe was discovered as the main sodiated product of Sb2Se3 anodes. Na5SbSe is predominantly composed of Na-ions and has a highly flexible composition (breathing effect) that unlocks the exceptional high rate performance of Sb2Se3 anodes

• Valido, Dario Alejandro Leon (2026). Bridging first-principle calculations and spectroscopy for predictive understanding of collective excitations and engineering quantum materials. doi: https:/www.ecoss2026.net/program. Fulltekst i vitenarkiv
• Sangalli, Davide; Reho, Riccardo; Alliati, Ignacio Martin; Cervantes-Villanueva, Jorge; Kučukalić, Ali Esquembre & Geirsson, Torsten [Vis alle 23 forfattere av denne artikkelen] (2026). Lumen. doi: 10.5281/ZENODO.20121197. Fulltekst i vitenarkiv
• Schenk, Richard Justin; Skarpeid, Alv; Røst, Håkon; Yadav, Rohit; Cooil, Simon Phillip & Wells, Justin William (2026). Modifying the Electronic Structure of Nickel with Antimony Surface Alloys. Fulltekst i vitenarkiv
• Rogowska, Melania & Sønsteby, Henrik Hovde (2026). Atomic layer deposition of BaSnO₃ using novel metal-organic precursors: towards FeFET and FTJ integration. Fulltekst i vitenarkiv
• Bazioti, Kalliopi; Azarov, Alexander; Vines, Lasse; Prytz, Øystein & Kuznetsov, Andrej (2026). Fundamental insights into polymorphism and defect evolution in ion-irradiated semiconductors by employing atomic-scale Transmission Electron Microscopy. Fulltekst i vitenarkiv
• Wang, Luyang; Jiang, Bo; Ferriday, Thomas & Norby, Truls (2026). H2O-modulated surface conduction of NiO: hydration and hydroxylation from ambient to elevated temperatures. Fulltekst i vitenarkiv
• Norby, Truls & Wen, Yabing (2026). Space Charge Layer Impedance of the Solid-Solid Electrode-Electrolyte Interface. Fulltekst i vitenarkiv
• Trautner, Viktoria Elisabeth; Rogowska, Melania; Plümper, Oliver; Nilsen, Ola & Dziadkowiec, Joanna (2026). How hard do crystals push when growing under confinement? Real-time measurements of surface forces during hydration of periclase to brucite. doi: 10.5194/egusphere-egu26-7493. Fulltekst i vitenarkiv Vis sammendrag

  Interactions between minerals and reactive fluids in porous rocks and building materials often result in crystallization of new minerals. The forces exerted by minerals growing under confinement on the surrounding matrix can be large enough to cause fracturing. Fractures expose new reactive surfaces, leading to progressive disintegration of the material. These processes can result in severe damage to cultural heritage and modern infrastructure, as well as changes in the rheological properties and weathering of natural rocks. Understanding and controlling volume-expanding mineral replacement reactions in pore spaces is thus an important objective to address both societal and geological issues. While crystallization pressures have been measured at larger scales, nanoscale force evolution during confined mineral growth remains poorly constrained.Here, we investigate volume-expansive mineral reactions in pores spaces by studying the hydration of MgO (periclase) in the Surface Forces Apparatus (SFA). Hydration of MgO to Mg(OH)­2 (brucite) causes a volume increase to 220%, yielding high crystallization pressures. We use MgO thin films (~90 nm) prepared by atomic layer deposition as reactive surfaces in our experiments, which are performed at the Flow Laboratory, Njord Center, University of Oslo. With the SFA, we measure distance-resolved adhesive and repulsive forces acting between two MgO surfaces under variable external load and how these change over time as the reaction progresses. Preliminary results indicate evolution of forces from strongly adhesive to repulsive during the hydration reaction, likely due to the presence of amorphous, gel-like precursors in the early stages of the reaction. As a reference for the SFA experiments, we study the hydration of isolated MgO surfaces with Atomic Force Microscopy (AFM). This allows us to compare nucleation and growth rates, as well as microstructure and porosity of Mg(OH)­2 grown in SFA and AFM.

• Skurtveit, Amalie; Jr, Andrew Pastusic; Brennhagen, Anders; Maddar, Faduma M.; Mohn, Chris Erik & Karmakar, Abhoy [Vis alle 13 forfattere av denne artikkelen] (2026). Material's Discovery via Synchrotron Operando XRD and XAS: the Case of Sb2Se3 Anodes for Na-Ion Batteries. Fulltekst i vitenarkiv Vis sammendrag

  Antimony selenide (Sb2Se3) is a promising alternative to commonly used NIB anodes, storing 12 Na+ per formula unit, to achieve a capacity of 670 mAh g-1. The (de)sodiation mechanism is very complex: the material progresses through multiple phases when interacting with Na+, including intercalation, con-version, and alloying reactions. These multiple chemical transformations may kinetically limit the material at high rates, however, Sb2Se3 can deliver almost 150 mAh g-1 at 5000 mA g-1. Understanding this unusual behavior is important not only to rationalize the electrochemical performance, but also for the design of other materials capable of working at high (dis)charge rates. Meanwhile, subtle phase transitions or transformations of active battery materials can be traced in operando X-ray diffraction (XRD), which enables the extraction of real-time information about potentially hidden mechanistic pathways, including the discovery of new materials. In this study, operando XRD and X-ray absorption spectroscopy (XAS) were employed to unravel the mysteries of the (de)sodiation mechanism of Sb2Se3 anodes. Complete elucidation of the reaction pathway was further enabled by solid-state NMR, ex situ work, and ab initio simulations.

• Dahl, Tobias Gulden; Ramberg, Thomas; Frøland, Mariann Carlsen & Stokke, Anne-Marie Korseberg (2025). Coffee & Chips - Wireless optical charging of E-ink displays with MEMS micromirrors (Dory & SINTEF). Fulltekst i vitenarkiv
• Wang, Luyang & Norby, Truls (2025). Electronic and protonic surface conduction on Ni1-xO. Fulltekst i vitenarkiv
• Wind, Julia; Ostrander, John; Hassani, Alireza; Lian, Torleif; Wragg, David Stephen & Vie, Preben Joakim Svela (2025). DETAILED CHARACTERIZATION AND PARAMETERIZATION OF A LARGE STATE-OF-THE-ART COMMERCIAL LI-ION POUCH CELL. Fulltekst i vitenarkiv
• Ostrander, John; Wragg, David Stephen & Vie, Preben Joakim Svela (2025). On the Development of Post-Mortem Analyses and Techniques in a Dynamic and Emerging Battery Industry. Fulltekst i vitenarkiv Vis sammendrag

  The rapid pace of battery production presents new challenges when batteries reach the end of their primary service life or become unserviceable. Post-mortem analysis of batteries and battery materials is a developing field of study that needs to advance for efficient and reliable assessments of used batteries from the cell to pack level. Presently there is a push towards ontology based approaches which would facilitate upscaling and automation1 that might eventually adapt to the many different battery types and formats which are in production2. Extensive information can be obtained characterizing cells during operation, providing data to diagnose and determine a battery’s state of health. However, confirmation by physical sampling and direct characterization through various electrochemical, x-ray, and microscopy methods is still necessary to complete the story of the effects of battery aging, abuse, and which ageing mechanisms that have contributed to the battery’s end of life. Here we examine methodology for cell disassembly and some post-mortem analyses used in cell characterization including electrochemical testing, imaging, and x-ray analysis (EDX, XRD, XRCT, etc.). We also discuss results from selected commercial cells. An overview of disassembly techniques highlights considerations for preserving sample integrity and will be compared to procedures described in recent literature for large format pouch cells, high capacity prismatic cells, and 21700 cylindrical cells. Some of the applications of interest are the use in electric vehicles (EVs), as components in larger stationary energy storage units, and for use in the maritime industry in Norway. 1. Yu, J., et al., J. of Manufacturing Systems., 2022. 62: p. 347-366. 2. Baazouzi, S., et al., Batteries, 2023. 9(6): p. 309.

• Wind, Julia; Ostrander, John; Wragg, David Stephen; Hassani, Alireza; Lian, Torleif & Gilljam, Martin [Vis alle 7 forfattere av denne artikkelen] (2025). Detailed Characterization and Parameterization of a Large State-of-the-Art Commercial Li-Ion Pouch Cell. Fulltekst i vitenarkiv Vis sammendrag

  Lithium-ion batteries (LIBs) serve a critical role in modern technology, powering portable electronics, electric vehicles, and energy storage systems essential for renewable energy integration. The LIB market is rapidly expanding, offering diverse battery cells with specific advantages and trade-offs due to variations in cell chemistry and design. However, manufacturers often provide limited information on cell characteristics, particularly regarding cell chemistries, electrode designs, and cell architecture. This knowledge is crucial for understanding the complex relationships between cell chemistry, design, and performance, and for advancing LIB technology. Here we present the thorough characterization and parameterization of a large-scale 64 Ah Lithium-ion pouch cell with NMC/graphite chemistry, optimized for high-power applications and frequently used e.g. in maritime applications and large-scale energy storage systems. This work contributes to the understanding of properties and design of state-of-the-art cells, and support the modelling on several levels, in addition to setting the benchmark for further work on ageing, degradation and safety on this cell. Extensive characterization on the cell level: The battery cells were characterized on the full cell level. This included charge/discharge capacities, advanced pulsing protocols, internal resistances, entropy measurements and estimations of the cell’s open-circuit voltage profile. The rate capability and corresponding temperature evolution across the cells surface was studied. The characterization of a total of 140 cells further allowed for a statistical analysis of initial capacities and internal resistances. Cell teardown: Details on cell architecture and electrode design were extracted as part of a cell teardown. Cells were carefully opened and disassembled, the individual cell components were counted, weighed and prepared for subsequent characterization. Materials characterization: Detailed analysis of the extracted cell parts with respect to their composition, including not only electrodes, but also separator, electrolyte, tabs and pouch materials. The extracted electrodes were reassembled into coin cells and characterized electrochemically. This included advanced cycling protocols such as GITT, and electrochemical impedance spectroscopy at various temperatures. The electrodes’ microstructure was assessed by SEM imaging and porosimetry measurements. Model parameterization: The collected data was compiled into a full P2D parameter set. The obtained parameters were compared to and supplemented by established literature values. Selected parameters were optimized, and the obtained parameter set was validated against experimental full cell data for a range of different conditions. A full parameter set ready for use within the Python Battery Mathematical Modelling framework PyBaMM was established [1]. References Sulzer, V., et al., Python Battery Mathematical Modelling (PyBaMM). Journal of Open Research Software, 2021.

• Mohn, Chris Erik (2025). Ab initio screening of nitrides for the use in tandem solar cells. Fulltekst i vitenarkiv
• Mohn, Chris Erik (2025). How can atomistic simulations contribute to the energy and climate transition ? Fulltekst i vitenarkiv
• Jafari, Kimia; Kane, Evan; Soriano, Micah; Chatzitakis, Athanasios & Neagu, Dragos (2025). nanoGe - MATSUSFall25 - From lattice to surface: exsolved nanoparticles in Cu-doped perovskites for alkaline oxygen evolution. Fulltekst i vitenarkiv Vis sammendrag

  In alkaline water electrolysis (AWE), the oxygen evolution reaction (OER) is a key limiting electrochemical reaction because of its complex reaction pathway through a four-electron transfer process, and high overpotential. This results in sluggish kinetics and increased energy consumption, due to hindering efficiency and scalability of hydrogen production, thus posing stringent catalyst require...

• Soriano, Micah; Jafari, Kimia; Velluva, Abhijai; Zhang, Xiaolei; Chatzitakis, Athanasios & Neagu, Dragos (2025). nanoGe - MATSUSFall25 - Developing Sustainable Cobalt-doped OER Catalysts Using Exsolution. Fulltekst i vitenarkiv Vis sammendrag

  Perovskite oxides offer a sustainable platform for catalyzing the oxygen evolution reaction (OER) in alkaline water electrolysis through the use of earth-abundant and cost-effective alternatives to platinum group metals (PGM). While iridium and ruthenium-based anodes demonstrate the highest activity towards the OER, cobalt oxides offer an opportunity to achieve similar performance with fewer ec...

• Petlund, Henrik; Geo, Sarah; Velluva, Abhijai; Pokle, Anuj & Chatzitakis, Athanasios (2025). nanoGe - MATSUSFall25 - The dual role of A-site deficiency in perovskite oxides: Exsolution of metal nanoparticles and suppression of surface amorphization. Fulltekst i vitenarkiv Vis sammendrag

  Catalysts enable important chemical transformations for industrial applications, as well as for emerging technologies for the decarbonization of our societies, such as water electrolysis and the production of green hydrogen. Very often, catalysts experience structural and compositional changes during operating conditions, most notably the oxygen evolution reaction (OER), that hinder their ratio...

• Geo, Sarah; Pokle, Anuj; Velluva, Abhijai; Dayaghi, Amir Masoud & Chatzitakis, Athanasios (2025). Suppressing surface amorphization in BSCF-based perovskites through A-site deficiency for use as anodes in water electrolysis. Fulltekst i vitenarkiv Vis sammendrag

  The development of efficient and stable anodes for water electrolysis is critical to advancing sustainable hydrogen production. Among perovskite oxides, BSCF82 (Ba₀.₅Sr₀.₅Co₀.₈Fe₀.₂O₃-δ) has emerged as a promising candidate due to its favourable balance of electronic conductivity, oxygen mobility, and catalytic activity. However, BSCF82 suffers from serious degradation during the oxygen evolution reaction (OER) process due to surface amorphization caused by the leeching of A-site ions (Ba²⁺ and Sr²⁺)​[1]​. Previously, we showed that A-site deficiency in Ba0.5Gd0.8La0.7Co2O6 can suppress it surface amorphization during OER activity and in the present study, we generalize this observation by employing a similar strategy in BSCF82​[2]​. By creating controlled A-site vacancies in the Ba₀.₅-xSr₀.₅-xCo₀.₈Fe₀.₂O₃-δ perovskite structure, we achieved improvement in its structural stability under OER conditions in 1 M KOH. High-resolution transmission electron microscopy revealed that A-site deficient compositions exhibited reduced surface amorphization and preserved crystalline surface structures after electrochemical testing in 1 M KOH. This work provides new insights into mitigating surface amorphization in perovskite catalysts through defect engineering and presents a promising strategy for developing durable electrocatalysts for renewable energy applications. Acknowledgements: This work has received financial support from the European Union HORIZON Research and Innovation Actions under grant agreement ID 101122323 (REFINE).

• Langørgen, Amanda; Frodason, Ymir Kalmann; Zimmermann, Christian; Karsthof, Robert Michael; Weiser, Philip Michael & Jensen, Ingvild Julie Thue [Vis alle 7 forfattere av denne artikkelen] (2025). Seminar talk - Electrically active defects in β-Ga2O3. Fulltekst i vitenarkiv
• Lunde, Vilde Sturtzel; Møller, Amalie Bisgaard; Eggert, Bruno Guilherme Fischer; Döring, Allan; Grivel, Jean-Claude & Bjørk, Rasmus [Vis alle 12 forfattere av denne artikkelen] (2025). Machine Learning Guided Discovery of Light Rare Earth Laves Phases for Magnetocaloric Hydrogen Liquefaction. Fulltekst i vitenarkiv
• Lunde, Vilde Sturtzel; Møller, Amalie Bisgaard; Eggert, Bruno Guilherme Fischer; Döring, Allan; Straßheim, Marc & Grivel, Jean-Claude [Vis alle 15 forfattere av denne artikkelen] (2025). Machine Learning Guided Discovery Light Rare Earth Laves Phases for Magnetocaloric Hydrogen Liquefaction. Fulltekst i vitenarkiv
• Rasheed, Mouhammad Abu & Olsbye, Unni (2026). Catalytic testing of Cu-based systems inspired by C–H-oxidizing metalloenzymes. Universitetet i Oslo. Fulltekst i vitenarkiv Vis sammendrag

  In nature, monooxygenases are a large family of metalloenzymes that can perform C–H oxidation, where normally an iron or a copper center(s) acts as the active site. Aiming for an efficient C–H oxidation at the industrial scale and due to the high activity and selectivity of such enzymes, many researchers have attempted to synthetically replicate the metal center and test it for the activation of various substrates. Our group has specifically focussed on mimicking the mono-Cu sites in particulate methane monooxygenase (pMMO) and Lytic polysaccharide monooxygenase (LPMO). This thesis showcases our effort in testing the locally synthesized Cu systems under various reaction conditions selected from the literature. The first part is dedicated to testing Cu–N4 and Cu–N3 systems for cyclohexane oxidation using excess amount of H2O2 as the cosubstrate. The selectivity profile and the catalytic cycle were established, along with characterization of Cu intermdiates in Cu–N4 systems. Cyclohexene allylic oxidation was selected to test some mono-Cu systems in the second part of this thesis, where differences in the selectivity profile, the dominating mechanism and the stability of the Cu center were observed compared to the first part. Finally, a heterogeneous mimic of the CuB site of pMMO was prepared with optimized stability and reduced leaching. It was then tested for cyclohexane oxidation under enzyme-like conditions. This work deciphers how successful mimicry of LPMO and pMMO enzymes can eventually translate into comparable catalytic activity. By highlighting similarities and differences between the reaction mechanisms promoted by the two catalyst classes, this study provides an outlook to enhanced rational design of synthetic systems.

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