Izar Capel Berdiell

• 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. Full text in Research Archive Show summary

  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.

• Njoroge, Peter Ng'ang'a; Solemsli, Bjørn Gading; Wijerathne, Asanka; Berdiell, Izar Capel; Seremak, Agnieszka Patrycja & Chiesa, Mario [Show all 16 contributors for this article] (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), p. 20044–20056. doi: 10.1021/acs.jpcc.5c06045. Full text in Research Archive Show summary

  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.

• Brennhagen, Anders; Saha, Dipankar; Berdiell, Izar Capel; Jr, Andrew Pastusic; Koposova, Marta & Wragg, David S. [Show all 10 contributors for this article] (2025). Mechanical deformations in battery current collectors observed by operando X-ray diffraction on Si/graphite anodes. Chemical Communications. ISSN 1359-7345. 61(98), p. 19485–19488. doi: 10.1039/d5cc04995d. Full text in Research Archive Show summary

  Current collectors in Li-ion batteries are often considered passive components with minimal influence on performance. However, materials with large expansion during lithiation may influence the current collector. Herein, we demonstrate mechanical deformations of the Cu current collector in Si/graphite electrodes using operando X-ray diffraction.

• Berdiell, Izar Capel; Cordero-Lanzac, Tomás; Junge, Nicolai Haaber; Nogueira, Liebert Parreiras; Vaughan, Gavin & Michiel, Marco Di [Show all 10 contributors for this article] (2025). X-ray absorption and diffraction computed tomography characterization of deactivation and coking in spray-dried ZSM-5/alumina catalysts. Catalysis Science & Technology. ISSN 2044-4753. doi: 10.1039/d5cy01023c. Full text in Research Archive Show summary

  One of the main drawbacks of acid-based heterogeneous catalytic processes involving hydrocarbons is coke formation. Still, research on shaped catalysts remains limited. The main objective of this study was to gain insight into the catalyst deactivation in the methanol-to-hydrocarbon (MTH) reaction. Diffraction and absorption computed tomography experiments were performed on spray dried, hollow semi-spherically shaped ZSM-5/alumina catalysts of approximately 250 microns in size. The catalysts were employed in the MTH reaction at two different pressures, resulting in varying degrees of coking. Absorption tomography (0.027 μm3 per voxel) revealed the structural features and sponginess of the shaped catalysts. These are not perfect spheres; they rather have openings as they burst during the spray drying process. Further, high resolution powder X-ray diffraction computed tomography slices (0.125 μm3 per voxel) were analyzed by parametric Rietveld refinement. The analysis showed that the catalyst and binder overall are rather homogeneously spatially distributed within each sphere, but bubbles and agglomerates of a single phase are frequent. In addition, it is demonstrated that there were no coking gradients across the sphere wall at both partial and full deactivation. This indicates that the binder and the catalyst shape and size were suitable for the reaction conditions. Indeed, the catalyst lifetime was almost doubled relative to the pure, powdered zeolite catalyst. A series of catalysts with varying degrees of deactivation have been fully characterized ex situ, suggesting significant spillover of coke from the zeolite to the alumina matrix. These findings demonstrate the need for greater efforts to understand the formulation of shaped catalyst objects, where the matrix should not only hold the components together but also support and enhance the overall catalytic process.

• Seremak, Agnieszka; Goeminne, Ruben; Berdiell, Izar Capel; Lundegaard, Lars F.; Speybroeck, Veronique Van & Svelle, Stian (2025). Exploring the guest–host relationship for zeolite Y: a synergistic structural and theoretical investigation. Journal of Materials Chemistry A. ISSN 2050-7488. 13, p. 35755–35755. doi: 10.1039/d5ta04948b. Full text in Research Archive Show summary

  Understanding the mobility and distribution of cations in the presence of additional guest species within the zeolite framework is inherently very complex because several thermal and chemical processes occur simultaneously. In this study, the dehydration of zeolite Na-Y was studied using in situ powder X-ray diffraction (XRD). The crystal structure parameters, both the evolution of lattice parameters and the occupancies of sodium at specific positions in the model, were monitored upon heating. A complementary computational study was performed to understand interactions between the framework, cations, and water at the molecular level. Grand Canonical Monte Carlo (GCMC) simulations provided initial insights into water adsorption. Machine Learning Potentials (MLPs) were then trained to the ab initio Potential Energy Surface (PES) using a deep neural network, modeling the dynamics of the framework and cations at various water loadings. Strong agreement between computational results and experimental data reveal that upon dehydration, zeolite Na-Y initially contracts due to water removal, but subsequently expands as sodium cations migrate to the double 6-membered rings (site I). This study demonstrates significant benefits of integrating parametric Rietveld refinement and Machine Learning assisted Molecular Dynamics simulations in understanding dynamic behavior of guest molecules in nanoporous materials at operating conditions and interpreting complex and convoluted experimental data.

• Seremak, Agnieszka Patrycja; Berdiell, Izar Capel; Arstad, Bjørnar; Fjermestad, Torstein & Svelle, Stian (2025). Investigating the Flexibility of H-ZSM-5 Zeolite Upon Adsorption of Coke Precursors: A Theoretical and Experimental Approach. Journal of Physical Chemistry C. ISSN 1932-7447. 129(2), p. 1183–1197. doi: 10.1021/acs.jpcc.4c07349. Full text in Research Archive Show summary

  The flexibility of the H-ZSM-5 zeolite upon adsorption of selected coke precursors was investigated using both theoretical and experimental approaches. Four structural models with varying active site locations were analyzed through density functional theory (DFT) simulations to determine their responses to different types and quantities of aromatic molecules. Complementary experimental analysis was performed, allowing for a direct comparison with the theoretical findings, using thermogravimetric analysis (TGA), nitrogen adsorption (N2 adsorption), solid-state NMR, and X-ray diffraction (XRD). By employing proposed flexibility descriptors, significant structural changes in the MFI-type zeolite framework were identified, particularly in the unit cell parameters and the morphology of the straight channels. These changes were driven by electrostatic repulsion between adsorbates and by electrostatic attraction between adsorbates and the zeolite framework. The observed structural changes depended on both the active site location and the size and number of coke precursors. Consistent trends in structural flexibility were observed in both experimental and theoretical studies, primarily driven by variations in organic species loading. Our findings show the critical importance of active site location in influencing the magnitude of framework flexibility, which, in turn, affects the stabilization and accommodation of different coke precursors within the zeolite structure.

• Berdiell, Izar Capel; Lundegaard, Lars F.; Beato, Pablo; Michiel, Marco Di; Wragg, David Stephen & Svelle, Stian (2025). Spatiotemporal investigation of the regeneration of a shaped zeolite catalyst extrudate using operando powder X-ray diffraction computed tomography. Journal of Catalysis. ISSN 0021-9517. 450. doi: 10.1016/j.jcat.2025.116300. Full text in Research Archive Show summary

  We have used operando powder X-ray diffraction computed tomography (PXRD-CT) analysed by parametric Rietveld refinements to monitor the regeneration of a deactivated ZSM-5 zeolite based extrudate employed as a catalyst in the methanol-to-hydrocarbon reaction. This investigation thus advances beyond previous studies of pure, powdered zeolites. We follow the coke oxidation by monitoring three XRD based descriptors. Lattice relaxation, monitored as the difference in length of the a- and b-lattice parameters (a-b), occurs first at the core of the extrudate and progresses towards the outer surface. This demonstrates a radial distribution of different coke species, wherein the heaviest, more oxidation resistant coke is matured near the external surface of the extrudate. In contrast, the total non-framework species mass (NFSM) decreased more uniformly throughout the extrudate, suggesting that chemical transformations of the coke species can occur prior to full oxidation. This notion is supported by in situ temperature programmed oxidation, which demonstrates that the regeneration of the ZSM-5/binder composite occurs in two distinct steps. We also observe that irreversible (hydro)thermal damage occurs in the severely coked regions of the extrudate during regeneration. Additionally, we demonstrate that the three different XRD based descriptors carry slightly different and complementary information. The (a-b) descriptor describes lattice distortion induced by rigid coke species. The total non-framework species mass (NFSM) and the unit cell volume (UCV), in contrast, capture all guest species, including volatile compounds and water. However, as a drawback, the UCV is strongly influenced also by thermal effects, whereas the (NFSM) is virtually unaffected by temperature.

• Solemsli, Bjørn Gading; Berdiell, Izar Capel; Prodinger, Sebastian; Kvande, Karoline; Deplano, Gabriele & Olsbye, Unni [Show all 9 contributors for this article] (2024). Reactivity of methoxy species towards methylation and oligomerization in Cu-zeolite systems. Catalysis Today. ISSN 0920-5861. 436. doi: 10.1016/j.cattod.2024.114729. Full text in Research Archive Show summary

  Ethylene, propylene, and benzene were investigated as molecules for extracting methoxy intermediate species formed during the cyclic partial oxidation of methane in Cu-exchanged zeolites, promising materials for the step-wise methane-to-methanol (MTM) reaction. 13C-labeled reaction studies reveal that alkenes preferentially undergo oligomerization followed by cracking, while benzene is successfully methylated, forming toluene. Benzene methylation further showcases the methyl species to behave similar to surface methoxy species formed on Brønsted acid sites in methanol-to-hydrocarbon (MTH) reaction. However, benzene is only able to extract a fraction of the methyl species compared to the methanol produced with water extraction, indicating either steric or intrinsic mechanistic effects to limit the full potential of the methyl pool inside the framework. We infer the presence of reactive methoxy species on Brønsted acid sites generated under reaction conditions, revealing their potential as a synthetic platform to form additional products from methane.

• Berdiell, Izar Capel; Michaels, Evridiki; Munro, Orde Q & Halcrow, Malcolm A. (2024). A Survey of the Angular Distortion Landscape in the Coordination Geometries of High-Spin Iron(II) 2,6-Bis(pyrazolyl)pyridine Complexes. Inorganic Chemistry. ISSN 0020-1669. 63(5), p. 2732–2744. doi: 10.1021/acs.inorgchem.3c04138. Full text in Research Archive
• Lanzac, Tomas Cordero; Berdiell, Izar Capel; Airi, Alessia; Chung, Sang-Ho; Mancuso, Jenna & Redekop, Evgeniy [Show all 16 contributors for this article] (2024). Transitioning from Methanol to Olefins (MTO) toward a Tandem CO2 Hydrogenation Process: On the Role and Fate of Heteroatoms (Mg, Si) in MAPO-18 Zeotypes. JACS Au. 4(2), p. 744–759. doi: 10.1021/jacsau.3c00768. Full text in Research Archive Show summary

  The tandem CO2 hydrogenation to hydrocarbons over mixed metal oxide/zeolite catalysts (OXZEO) is an efficient way of producing value-added hydrocarbons (platform chemicals and fuels) directly from CO2 via methanol intermediate in a single reactor. In this contribution, two MAPO-18 zeotypes (M = Mg, Si) were tested and their performance was compared under methanol-to-olefins (MTO) conditions (350 °C, PCH3OH = 0.04 bar, 6.5 gCH3OH h–1 g–1), methanol/CO/H2 cofeed conditions (350 °C, PCH3OH/PCO/PH2 = 1:7.3:21.7 bar, 2.5 gCH3OH h–1 g–1), and tandem CO2 hydrogenation-to-olefin conditions (350 °C, PCO2/PH2 = 7.5:22.5 bar, 1.4–12.0 gMAPO-18 h molCO2–1). In the latter case, the zeotypes were mixed with a fixed amount of ZnO:ZrO2 catalyst, well-known for the conversion of CO2/H2 to methanol. Focus was set on the methanol conversion activity, product selectivity, and performance stability with time-on-stream. In situ and ex situ Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), solid-state nuclear magnetic resonance (NMR), sorption experiments, and ab initio molecular dynamics (AIMD) calculations were performed to correlate material performance with material characteristics. The catalytic tests demonstrated the better performance of MgAPO-18 versus SAPO-18 at MTO conditions, the much superior performance of MgAPO-18 under methanol/CO/H2 cofeeds, and yet the increasingly similar performance of the two materials under tandem conditions upon increasing the zeotype-to-oxide ratio in the tandem catalyst bed. In situ FT-IR measurements coupled with AIMD calculations revealed differences in the MTO initiation mechanism between the two materials. SAPO-18 promoted initial CO2 formation, indicative of a formaldehyde-based decarboxylation mechanism, while CO and ketene were the main constituents of the initiation pool in MgAPO-18, suggesting a decarbonylation mechanism. Under tandem CO2 hydrogenation conditions, the presence of high water concentrations and low methanol partial pressure in the reaction medium led to lower, and increasingly similar, methanol turnover frequencies for the zeotypes. Despite both MAPO-18 zeotypes showing signs of activity loss upon storage due to the interaction of the sites with ambient humidity, they presented a remarkable stability after reaching steady state under tandem reaction conditions and after steaming and regeneration cycles at high temperatures. Water adsorption experiments at room temperature confirmed this observation. The faster activity loss observed in the Mg version is assigned to its harder Mg2+-ion character and the higher concentration of CHA defects in the AEI structure, identified by solid-state NMR and XRD. The low stability of a MgAPO-34 zeotype (CHA structure) upon storage corroborated the relationship between CHA defects and instability.

• Lundegaard, Lars Fahl; Berdiell, Izar Capel; König, Nico; Junge, Nicolai Haaber; Beato, Pablo & Chernyshov, Dmitry [Show all 8 contributors for this article] (2023). Tracking deactivation of zeolite beta with and without a detailed structure model: XRD analysis and in situ studies. Microporous and Mesoporous Materials. ISSN 1387-1811. 366. doi: 10.1016/j.micromeso.2023.112911. Full text in Research Archive
• Berdiell, Izar Capel; Braghin, Giorgio Bruno; Cordero-Lanzac, Tomas; Beato, Pablo; Lundegaard, Lars F. & Wragg, David Stephen [Show all 8 contributors for this article] (2023). Tracking Structural Deactivation of H-Ferrierite Zeolite Catalyst During MTH with XRD. Topics in catalysis. ISSN 1022-5528. 66, p. 1418–1426. doi: 10.1007/s11244-023-01780-0. Full text in Research Archive Show summary

  Abstract We used the methanol-to-hydrocarbon (MTH) reaction as a shape-selective model reaction to investigate coke formation in zeolite H-Ferrierite. Despite being a 2D topology in terms of channel propagation, the FER framework displays a lattice expansion in all three dimensions of space upon deactivation. Therefore, the volume of the unit cell is an excellent X-Ray diffraction (XRD) descriptor for the catalyst deactivation. A model with dummy atoms added, also proved to be an accurate approach to measure the amount of internal coke and/or water inside the pore network correlated with thermogravimetric analysis results. While the catalyst deactivation of the H-Ferrerite during the MTH was fast, a comparably long induction period was observed. We were able to track such fast deactivation with the aforementioned descriptors by means of an operando XRD study by a standard laboratory diffractometer.

• Prodinger, Sebastian; Berdiell, Izar Capel; Cordero-Lanzac, Tomas; Bygdnes, Odd Reidar; Solemsli, Bjørn Gading & Kvande, Karoline [Show all 10 contributors for this article] (2023). Cation-induced speciation of port-size during mordenite zeolite synthesis. Journal of Materials Chemistry A. ISSN 2050-7488. 11(40), p. 21884–21894. doi: 10.1039/d3ta03444e. Full text in Research Archive Show summary

  Mordenite (MOR) zeolite, an important industrial catalyst exists in two, isostructural variants defined by their port-size, small and large-port. Here we show for the first time how a systematic, single-parameter variation influences the synthesis out-come on the final MOR material leading to distinctly different catalysts. The cation identity has a direct impact on the synthesis mechanism with potassium cations generating the more constrained, small-port MOR variant compared to the large-port obtained with sodium cations. This was expressed by different degrees of accessibility ascertained with a combination of toluene breakthrough and temperature programmed desorption (TPD), propylamine TPD, as well as sterically sensitive isobutane conversion. Rietveld refinement of the X-ray diffractograms elucidated the preferential siting of the smaller sodium cations in the constricted 8-ring, from which differences in Al distribution follow. Note, there are no organic structure directing agents utilized in this synthesis pointing at the important role of inorganic structure directing agents (ISDA).

• Michaels, Evridiki; Berdiell, Izar Capel; Vasili, Hari Babu; Pask, Christopher M.; Howard, Mark J. & Cespedes, Oscar [Show all 7 contributors for this article] (2022). Spin-Crossover in a New Iron(II)/Di(pyrazolyl)pyridine Complex with a Terpyridine Embrace Lattice. Thermally Induced Excited Spin State Trapping and Clarification of a Structure-Function Correlation. Crystal Growth & Design. ISSN 1528-7483. 22(11), p. 6809–6817. doi: 10.1021/acs.cgd.2c00980. Full text in Research Archive Show summary

  The complex salts [FeL2]X2 (1X2; L = 2,6-di{4-fluoropyrazol-1-yl}pyridine; X– = BF4– or ClO4–) exhibit abrupt spin-transitions with narrow thermal hysteresis, at T1/2 = 164 K (X– = BF4–) and 148 K (X– = ClO4–). The transition in 1[ClO4]2 is complicated by efficient thermally induced excited spin-state trapping (TIESST) of its high-spin state below ca. 120 K, and the fully low-spin state was achieved only inside the magnetometer at a scan rate of 0.5 K min–1. Crystals of 1[BF4]2 are tetragonal (P421c, Z = 2; phase 1) at 300 K but transform to a highly twinned monoclinic phase 2 (P21, Z = 2) at 285 ± 5 K. These are forms of the “terpyridine embrace” crystal lattice, which often affords cooperative spin-transitions in iron/di(pyrazolyl)pyridine complexes. Phase 2 of high-spin 1[BF4]2 shows a significant temperature dependence by powder diffraction, which reflects increased canting of the monoclinic unit cell as the temperature is lowered. In contrast, 1[ClO4]2 retains phase 2 between 100 and 300 K, and was crystallographically characterized in its thermally trapped metastable high-spin state at 100 K, as well as its thermodynamic high- and low-spin forms at higher temperatures. The spin-crossover transition temperature in 1[ClO4]2 and related compounds correlates well with a parameter describing angular changes to the metal coordination sphere during the transition but not with other commonly used structural indices. The TIESST metastable high-spin state of 1[ClO4]2 shows no single molecule magnet properties at 2 K.

• Roberts, Thomas D.; Pask, Christopher M.; Berdiell, Izar Capel; Tuna, Floriana & Halcrow, Malcolm A. (2022). Exploring the influence of counterions on a hysteretic spin-transition in isomorphous iron(ii) complex salts. Journal of Materials Chemistry C. ISSN 2050-7526. 10(43), p. 16353–16362. doi: 10.1039/d2tc03654a. Full text in Research Archive Show summary

  [FeL2]X2·2H2O (L = 2,6-bis{5-methyl-1H-pyrazol-3-yl}pyridine; X− = BF4− or ClO4−) are readily dehydrated upon mild heating. Anhydrous [FeL2][BF4]2 exhibits an abrupt spin-transition at T1/2 = 205 K, with a 65 K thermal hysteresis loop which narrows upon repeated scanning. The isomorphous ClO4− salt remains high-spin on cooling, however, which is investigated further in this study. Unlike the iron complex, [ZnL2][ClO4]2·2H2O undergoes single-crystal-to-single-crystal dehydration; the tetragonal anhydrous crystals transform to a new triclinic phase upon cooling. The phase change is apparently sluggish and transition temperatures between 268 K and <200 K were measured by different techniques, implying it depends on the measurement conditions or sample history. Powder diffraction shows the zinc complex is a good model for the structural chemistry of [FeL2][ClO4]2. The spin states of mixed-anion salts of the iron complex [FeL2][BF4]z[ClO4]2−z (z = 1.5 and 1.0) are also investigated. Their spin-transitions evolve more slowly on repeated scanning, as z decreases, and efficient thermally induced kinetic trapping is observed below 120 K when z = 1.0. Taken together, these data imply structural rearrangements in the anhydrous materials during thermal cycling occur more slowly in the presence of the larger ClO4− ion. Hence, rather than reflecting any structural differences with the SCO-active BF4− salt, the high-spin nature of [FeL2][ClO4]2 is probably caused by kinetic inhibition of its putative spin-transition.

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• Mishra, Mochan; Berdiell, Izar Capel; Bazioti, Kalliopi & Koposov, Alexey (2026). Revealing electrolyte-dependent behavior of Sn-based CA anodes for Na-ion batteries. Full text in Research Archive
• Wragg, David Stephen; Kathribail, Anish Raj; Berdiell, Izar Capel; Koposov, Alexey & Toktamyssova, Alina (2026). In situ and Operando studies of Hard Carbon. Full text in Research Archive
• Skurtveit, Amalie; Berdiell, Izar Capel; Khairnar, Abhishek; Amrheim, Simon; Peters, Simone & Gottlinger, Mara [Show all 9 contributors for this article] (2026). Inorganic Coatings of Sulfide-Based Solid Electrolytes Through Atomic Layer Deposition. Full text in Research Archive Show summary

  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.

• Fjermestad, Torstein; Uglietti, Riccardo; Micale, Daniele; Bracconi, Mauro; Phan, Anh & Berdiell, Izar Capel [Show all 10 contributors for this article] (2024). Synergy between experiment and multiscale modelling to gain insight into the zeolite catalyzed methanol-to-DME reaction. Full text in Research Archive
• Fjermestad, Torstein; Uglietti, Riccardo; Micale, Daniele; Bracconi, Mauro; Phan, Anh & Berdiell, Izar Capel [Show all 10 contributors for this article] (2024). Coupling kinetics and transport in a fixed-bed reactor from first-principles modelling. Full text in Research Archive
• Seremak, Agnieszka Patrycja; Goeminne, Ruben; Berdiell, Izar Capel; Speybroeck, Veronique Van & Svelle, Stian (2024). Understanding Cation Mobility and Framework Flexibility in Na-Y Zeolite During Water Adsorption/Desorption via GCMC and Machine Learning Potentials. Full text in Research Archive
• Svelle, Stian; Berdiell, Izar Capel; Wragg, David Stephen; Beato, Pablo & Lundegaard, Lars Fahl (2023). In situ and operando X-ray diffraction as a tool to monitor zeolite catalyst deactivation. Full text in Research Archive
• Berdiell, Izar Capel; Wragg, David Stephen; Beato, Pablo; Lundegaard, Lars Fahl; Michel, Marco Di & Svelle, Stian (2023). Temperature Programmed Oxidation Probed with X-ray Diffraction Computed Tomography. Full text in Research Archive
• Berdiell, Izar Capel; Braghin, Giorgio Bruno; Cordero-Lanzac, Tomas; Beato, Pablo; Lundegaard, Lars Fahl & Wragg, David Stephen [Show all 8 contributors for this article] (2022). Tracking Structural Deactivation of H-Ferrierite Zeolite Catalyst during MTH with XRD. Full text in Research Archive
• Berdiell, Izar Capel; König, Nico; Junge, Nicolai Haaber; Kalantzopoulos, Georgios; Beato, Pablo & Svelle, Stian [Show all 8 contributors for this article] (2022). Tracking deactivation level of zeolite H-beta catalysts with novel XRD models. Full text in Research Archive

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