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

• Published in: Computational materials science Vol. 170; p. 109202
• Main Authors: Fu, Chengrui, Liu, Chang, Li, Tao, Zhang, Xingfan, Wang, Fenglong, Yang, Jingjing, Jiang, Yanyan, Cui, Ping, Li, Hui
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.12.2019
• Subjects: Density functional theory calculations; Electrocatalysis; Oxygen reduction reactions; Pt-based metallic catalysts; Electrocatalysis; Pt-based metallic catalysts; Oxygen reduction reactions; Density functional theory calculations
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2019.109202

[Display omitted] •The computational hydrogen electrode model as well as the ORR model were introduced.•The DFT assisting explanations of influences from alloying elements, concentration, facets, size and defects on catalytic performances for ORR were reviewed.•Examples of designing new Pt-based metallic catalysts for ORR by DFT calculations were summarized.•The developing tendency of DFT calculations in electrocatalysis field was prospected. 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.