A Supported Metal Dual-Atom Site Catalyst for Oxygen Reduction: A First-Principles Study

• Published in: Russian journal of electrochemistry Vol. 60; no. 6; pp. 486 - 494
• Main Authors: Xianjun Chen, Xu, Chun, He, Feng, Huang, Minggang, Ji, Hua
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 2024; Springer Nature B.V
• Subjects: Adsorption; Catalysts; Catalytic activity; Chemical reduction; Chemistry; Chemistry and Materials Science; Density functional theory; Electrochemistry; First principles; Gibbs free energy; Materials selection; Oxygen reduction reactions; Physical Chemistry; Transition metals; catalysis; oxygen reduction reaction; dual-atom site; density functional theory
• ISSN: 1023-1935; 1608-3342
• DOI: 10.1134/S1023193524700022

Dual-atom site catalysts with the adjacent metal atomic sites can cooperatively catalyze oxygen reduction reaction (ORR), showing great potential in ORR field. Herein, the ORR activity and mechanism of a supported metal dual-atom site catalyst M 2 -DAC (M is 3 d transition metal) is explored thoroughly by density functional theory methods. By calculating E d of M 2 -DAC, all structures are thermodynamically stable and are used for subsequent studies. Considering the adsorption of O 2 , total 6 kinds of M 2 -DAC are identified as potential candidate materials for catalyzing ORR due to their moderate adsorption of O 2. The binding energy of ORR species and the change of Gibbs free energy in each step of ORR are calculated, and Co 2 -DAC exhibits notable catalytic activity (η ORR = 0.39 V). Moreover, the charge analysis of Co 2 -DAC shows that the ORR activity of the catalyst mainly comes from the metal atom and the O atoms coordinated with the metal atoms.