Project title:
Theoretical simulations of CO2 electrochemical reduction reactions at solid-liquid interfaces
Project description:
The solid-liquid interface is important for electrochemical reactions due to the interactions between solvent molecules and solid surfaces as well as reaction intermediates. While some insights exist into the reaction mechanism of CO2 reduction to CO, details about the roles of possible CO2-adsorbed intermediate and bicarbonate ions acting as proton donors are not well understood. Using DFT-MD simulations, the detailed mechanism study of CO2 reduction at gold-water interfaces is performed to explore the electron and/or proton transfer process.
xueqi@dtu.dk