Doctoral defence: Ritums Cepitis "Modelling Structural and Geometrical Effects in Carbon Dioxide and Oxygen Electrocatalysis"

On 29 August at 9:15, Ritums Cepitis will defend his thesis "Modelling Structural and Geometrical Effects in Carbon Dioxide and Oxygen Electrocatalysis".

Supervisors:
Associate Professor Nadežda Kongi, University of Tartu
Research Fellow Vladislav Ivaništšev, University of Tartu

Opponent:
Professor Kai S. Exner, Faculty of Chemistry University, University Duisburg-Essen Germany

Summary:
Density functional theory (DFT) calculations have been employed to study the structural effect on the CO2 reduction reaction and the geometrical effect on the O2 reduction reaction. Contrasting these separate studies has revealed a new perspective on discrete and continuous changes in electrocatalysis. The modelled structural effect clarifies the selectivity observed in bismuth MOF-derived catalysts. Namely, it was found out that the higher mass content ratio of metal nanoparticles compared to M-N-C species results in higher HCOOH selectivity. For the O2 reduction, the principles of geometry adaptive catalysis have been formulated using geometric effect. It is predicted that achieving zero thermodynamic overpotential at the mechanic cost of switching between two geometric states is possible. Therefore, a deliberate application of the geometrical effect and experimental realisation of geometry adaptive catalysis can significantly increase the efficiency of crucial reactions: oxygen evolution (in electrolysers and batteries), oxygen reduction (in fuel cells and batteries), carbon dioxide reduction (for power-to-X and carbon neutrality), and nitrogen reduction (for green ammonia production).