In this concept, we focus on the important role of theoretical calculations in determining catalytic active sites and understanding reaction mechanisms, emphasizing its importance in assisting the design and synthesis of efficient oxygen reduction reaction catalysts.

Abstract

Recently, theoretical calculations have played an irreplaceable role in the discovery of electrocatalysts as a relatively time-efficient, cost-effective, and predictable method. More importantly, theoretical calculations can help screen out the best active reaction sites and modulate them accordingly, which is beneficial for the development of efficient catalysts. In this concept, we focus on the important role of theoretical calculations in determining catalytic active sites and understanding reaction mechanisms, emphasizing its importance in assisting the design and synthesis of efficient oxygen reduction reaction catalysts. Finally, we provide an outlook on the challenges and future development trend in this field.