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Trial lecture
September 5th, 10:15 AM, Auditorium 3, Chemistry building
Trial lecture title: "The Application of Machine Learning to Catalysis"
Kreeringssammendrag/Conferral summary
I denne avhandlingen undersøkes fascinerende aspekter ved overgangsmetallsystemer og deres anvendelse i katalyse, med særlig fokus på molekylære nikkelatkomplekser og N-dopet grafbaserte katalysatorer. Forskningen avdekker hvordan alkali-metallgruppene (Li, Na, K) påvirker reaktiviteten i C-C-bindingsaktivering, samt hvordan enkelt-atom katalysatorer kan kombinere fordelene ved molekylære og heterogene katalysatorer. Ved hjelp av ulike beregningsmetoder kan studien forklare eksperimentelle observasjoner og gi innsikt i designet av mer effektive katalysatorsystemer.
Main research findings
Transition metal complexes occupy a leading role in catalysis and hold considerable importance in the synthesis of fine and specialty chemicals. They come in all shapes and forms to tackle specific challenges, aiming at efficiency. In this thesis, we use computational tools to explain the observed reactivity and design more efficient catalysts.
In the first study, alkali metal (lithium, sodium, potassium) nickel complexes, synthesized and studied by our collaborators, displayed remarkable efficiency in cleaving the C-C bond of biphenylene. One key aspect of this collaboration was the emphasis on dynamic effects, which were proven to be essential in accurately capturing the behavior of these systems. Ultimately, the insights gained on the placement of the alkali metal and the aromatic character of the ligand helped explain the experimental observations.
The second study focused on graphene-based catalysts. With nickel, they successfully catalyze the reaction between alcohol and aniline to synthesize N-benzylaniline. In these systems, the structural and electronic configuration of the support profoundly influences reactivity, whereas the different 1st-row metals display only minimal impact on the energy. Through extensive computational exploration of these graphene-based species, this work suggests promising directions for customized catalyst design.
Candidate contact information
E-post: aurorede@kjemi.uio.no
Adjudication committee
Professor Gregori Ujaque Pérez
UAB University, Spain
Professor Julia Contreras-Garcia
Sorbonne University, France
Professor Steven Wilson
Department of Chemistry, University of Oslo, Norway
Supervisors
Senior researcher David Balcells Badia
Department of Chemistry, University of Oslo, Norway
Senior researcher Ainara Nova Flores
Department of Chemistry, University of Oslo, Norway
Professor Michele Cascella
Department of Chemistry, University of Oslo, Norway
Chair of defence
Professor Ute Krengel
Department of Chemistry, University of Oslo, Norway