How computations accelerate electrocatalyst discovery

Electrochemical energy conversion has emerged as one of the most promising approaches to alleviate the issues of energy shortage and environmental pollution by converting small molecules into higher value products in a sustainable way. Practical applications of this technology are limited by the development of electrocatalysts with low cost, high activity, and long durability. Huge advances have been achieved in electrocatalyst discovery during the past decades, and computational means have played an irreplaceable role. Inspired by this, we introduce and discuss “how computations accelerate electrocatalyst discovery” in this review, from the aspects of providing insights and guidelines. By using some typical examples, the advances of theoretical investigations aimed at identifying the active sites and understanding the reaction mechanisms and activity origin are first summarized. Then, an overview of the design principles and screening strategies for superior electrocatalysts is highlighted. We close by outlining the future perspectives in this field.