Proceedings of MATSUS Fall 2024 Conference (MATSUSFall24)
DOI: https://doi.org/10.29363/nanoge.matsusfall.2024.212
Publication date: 28th August 2024
Theoretical atomic scale calculations of the electrochemical reduction of CO2 and the competing hydrogen evolution reaction are presented. The calculations include evaluation of the activation energy of the various elementary steps as a function of applied voltage based on efficient methods for finding saddle points on the energy surface that represent transition states for the reactions. The energy and atomic forces are calculated using density functional theory (DFT). Copper is found to be special among the transition metals in that the activation energy for CO2 reduction becomes lower than that of hydrogen evolution reaction (HER) within a certain window of applied voltage [1]. The fact that the onset potential of formate and CO formation is similar can be explained by the fact that the energy barrier for these two competing processes turns out to be similar [2]. The most likely step for reduction of CO, which also turns out to be the rate limiting step for methane formation, involves a Heyrovsky mechanism to form COH, rather than formation of CHO. The rate of C-C bond formation is strongly dependent on the surface structure, Cu(100) being the most active facet, and it can be affected by H-adatom coverage. The optimal mechanism for C-C bond formation is found to involve a nearly simultaneous electron-proton transfer to form *OCCOH. Calculations of CO adsorption on doped copper surfaces reveal multiple CO molecules adsorbed on a single surface impurity [3]. The calculations have mostly been carried out by explicitly including a few (4 or 5) water molecules around the reacting surface species while the rest of the electrolyte is described with an implicit solvent approach. Proper inclusion of a liquid electrolyte at the surface of the electrode is a challenge as it makes the DFT calculations too heavy. Ongoing methodology development based on a hybrid simulation approach where the liquid electrolyte is fully represented will be introduced [4].
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