The Theoretical Catalysis Group has been at the forefront of exploring surface reactions in electrocatalysis, specifically targeting the carbon dioxide electrochemical reduction and the oxygen evolution reaction. The group’s research endeavors are categorized into three main areas:
1. Advancing computational chemistry methodologies to accurately represent the realistic liquid-solid interface, encompassing solvent and electric field effects.
2. Leveraging cutting-edge machine learning techniques to enhance the efficiency of computational chemistry processes.
3. Delving into the reaction kinetics and thermodynamics of electrocatalysis systems through the use of density functional theory and microkinetic modeling.
This focused approach not only aims at advancing the understanding of elementary steps and reaction mechanisms but also at pioneering new avenues in the field of electrocatalysis.