Molecular dynamics for electrocatalysis: Mechanism explanation and performance prediction

Designing low-cost, high-performing electrocatalysts is key to green energy development, yet relying solely on the "synthesis-characterization" catalyst screening model is time-consuming and costly. There are two main applications for Molecular dynamics (MD) simulations in electrochemical reactions: explaining mechanisms and predicting performance, which play important roles in fabricating robust electrocatalysts. MD simulations of electrocatalysis include the adsorption and desorption of reactants, intermediates, and products in this review. The structural changes in active centers under various electric field states, the effects of alkali metal cations, common anions, and pH effects in the electrolyte on the electrocatalytic process are also discussed to reveal the reaction mechanism. Then the prediction of the catalysts performance in specific reaction using MD simulations are introduced. Finally, the optimization and challenges of MD techniques are discussed.