DFT calculations: A powerful tool for better understanding of electrocatalytic oxygen reduction reactions on Pt-based metallic catalysts

Abstract

Over the past decades, density functional theory (DFT) calculations have been greatly developed. The oxygen reduction reactions (ORR) catalyzed by Pt-based alloys are intensively studied, to which DFT calculations have made significant contributions. In the present review, we firstly introduce the computational methods based on DFT calculations for investigating the mechanism of ORR. Then for a specific case, the applications of DFT calculations on the researches of Pt-based alloys catalyzing ORR are summarized. DFT calculations can assist the researchers to understand the experimental results and provide guidance for discovering and designing new catalysts. We believe that the DFT calculations will play more important roles in electrocatalysis in the future.