Realistic Atomistic Simulations of Heterogeneous Electrocatalysis

Heterogeneous electrocatalysis plays a crucial role in enabling a sustainable future. Existing catalysts, however, generally suffer from issues such as low activity, selectivity, stability, and/or high cost. These challenges highlight the need for a deeper understanding of performance-limiting factors, facilitating the rational design of new catalysts. To reach this goal, it's essential to develop computational methods for understanding and evaluating the catalysts' performance from first principles.<br/>Conventional atomistic simulation methods often oversimplify the complexities at the electrochemical interface, such as explicit solvent and surface charge, thereby limiting their accuracy. Also, most calculations focus on reaction thermodynamics, while the kinetic information is largely missing. I will present our efforts in developing more realistic methods, and their application to better understand and design heterogeneous electrocatalysis systems using examples of single atom catalysts for CO2 and oxygen reduction.