The Effect of N‐Defect and Axial Halogen Atom on Electrocatalytic Oxygen Reduction Reaction Activity of FeN4 Single‐Atom Catalysts: A Density Functional Theory Study

Author:

Yin Chen‐Shuang1ORCID,Leng Yan2,Yang Xikun3,Min Chun‐Gang3ORCID,Ren Ai‐Min4,Liu Gang5

Affiliation:

1. School of Materials Science and Engineering Kunming University of Science and Technology Kunming 650093 P. R. China

2. Faculty of Chemical Engineering Kunming University of Science and Technology Kunming 650093 P. R. China

3. Research Center for Analysis and Measurement Kunming University of Science and Technology Kunming 650093 P. R. China

4. Institute of Theoretical Chemistry, College of Chemistry Jilin University Changchun 130023 P. R. China

5. Institute of Chemical and Industrial Bioengineering Jilin Engineering Normal University Changchun 130052 P. R. China

Abstract

AbstractSingle atom catalysts had been widely used in oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). However, the relationship between local coordination environment and catalytic activity were unclear. In this work, the effect of N‐defect and axial halogen atoms on electrocatalytic OER/ORR activity of FeN4 catalysts were investigated by density functional theory calculations (DFT). When the overpotential was the only criterion, FeN3Br was the optimal candidates for OER, followed by FeN3F, FeN4I, FeN4Cl and FeN4Br; FeN4I, FeN4Br and FeN4Cl were also the promising candidates for ORR. FeN4I, FeN4Br and FeN4Cl may be excellent ORR catalysts in an acidic media because of the low overpotential and reaction barrier of kinetics rate limiting step. In summary, N‐defect and axial halogen atoms can effectively balance kinetics, thermodynamics and catalytic activity.

Funder

National Natural Science Foundation of China

Publisher

Wiley

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