A promising strategy towards the transition to sustainable production of fuels and chemicals is the electrochemical conversion of abundant molecules present in the earth's atmosphere such as H2
, to synthetic fuels and chemicals. A cornerstone to this strategy is the development of earth abundant electrocatalysts with high intrinsic activity towards the desired product. In the past two decades, majority of the research efforts have been directed towards electrode design, while the role of the electrolyte in improving catalytic activity and tuning product selectivity has only been explored more recently . As the electrocatalytic system consists of the electrode and the electrolyte, an overall understanding of the system also requires the consideration of the electrolyte environment including several components: cations, anions and the electrolyte pH . In this presentation, I will discuss our approach on using DFT based molecular dynamics and ab-inito
microkinetic modeling to study the effects of buffering anions and the electrolyte pH on electrochemical CO2 reduction and hydrogen evolution reaction on Cu and Au surfaces. We find these electrolyte components to have a strong effect on the reaction mechanism  and in accelerating potential dependent chemical and electrochemical steps. Our findings strongly advocate for research efforts directed towards further understanding the complex electrodeâelectrolyte interface thereby moving a step closer to the complete optimization of the electrocatalytic system.
 Govindarajan, N., Kastlunger, G., Heenen, H. H., Chan, K., Chemical Science, 13, 14-26 (2022)
 Govindarajan, N., Xu, A., Chan, K., Science, 375, 379-380 (2022)
 Kastlunger, G., Wang, L., Govindarajan, N., Heenen, H. H., Ringe, S., Jaramillo, T. F., Hahn, C., Chan, K., ACS Catalysis, 12, 4344-4357 (2022)