标题：DFT calculations: A powerful tool for better understanding of electrocatalytic oxygen reduction reactions on Pt-based metallic catalysts
作者：Fu, Chengrui; Liu, Chang; Li, Tao; Zhang, Xingfan; Wang, Fenglong; Yang, Jingjing; Jiang, Yanyan; Cui, Ping; Li, Hui
作者机构：[Fu, Chengrui; Liu, Chang; Li, Tao; Zhang, Xingfan; Wang, Fenglong; Yang, Jingjing; Jiang, Yanyan; Li, Hui] Shandong Univ, Key Lab Liquid Solid Struct 更多
通讯作者：Wang, Fenglong;Wang, FL;Jiang, YY;Li, H
通讯作者地址：[Wang, FL; Jiang, YY; Li, H]Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Shandong, Peoples R China.
来源：COMPUTATIONAL MATERIALS SCIENCE
关键词：Density functional theory calculations; Oxygen reduction reactions;; Pt-based metallic catalysts; Electrocatalysis
摘要：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.