In this presentation, I will provide an overview of our recent findings on electro-catalytic processes, leveraging density functional theory (DFT) calculations to identify new catalysts for the electrochemical reduction of CO2 to fuels. First, I will discuss our detailed investigation into the electrochemical reduction of CO2 to hydrocarbons and alcohols on metal and metal oxide electrodes. Our calculations reveal that copper is the only metal tested thus far capable of achieving significant yields of hydrocarbons and alcohols, while other metal electrodes predominantly produce H2, CO, or formate. We achieve strong agreement between our simulations and experimental data by explicitly modeling the electrochemical interface between the charged electrode and solvated ions in the electrolyte, allowing us to calculate activation energies for all proton-electron transfer steps.
Next, I will present a computational search focused on simpler DFT calculations of metal oxide surfaces that can effectively catalyze the reduction of CO2 to methanol or formic acid. This work highlights potential pathways for the development of more efficient catalysts in CO2 electroreduction.