Advanced DFT-MD simulations of alcohol formation during electrocatalytic CO2 reduction

The project aims at elucidating the mechanism of electrochemical CO2 reduction reaction at solvent-metal interface using molecular simulation involving density functional theory based molecular dynamics.

The considerable increase in carbon dioxide (CO2) concentration in the atmosphere due to fossil fuel consumption could lead to irreversible climate changes. An effective way to reduce CO2 is the electrochemical reduction of CO2 to value-added chemicals and low carbon fuel. Copper (Cu) based electrodes are one of the extensively researched heterogeneous catalysts for this reaction. In this research, CO2 reduction at the Cu-water interface is studied by first-principle molecular simulation with the aim to elucidate the reactions pathways and understand the role of solvent conditions. We employ a realistic model based on density functional theory, that incorporates explicit water molecules and accounts for thermal fluctuations by molecular dynamics.This may provide guidelines for rational design for optimal Cu-based electrochemical devices for CO2 conversion which will provide basis for exploring other (e.g. Pt-Pd) systems. We will work together with researchers from other groups within the CO2 pillar.