Density Functional Theory Optimization of Cobalt- and Nitrogen-Doped Graphene Catalysts for Enhanced Oxygen Evolution Reaction

Jiatang Wang, Huawei He, Weiwei Cai (), Chao Yang, Yu Wu, Houcheng Zhang (), Rui Liu and Hansong Cheng
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Jiatang Wang: Sustainable Energy Laboratory, Faculty of Materials Science and Chemistry, China University of Geosciences, Wuhan 430074, China
Huawei He: Sustainable Energy Laboratory, Faculty of Materials Science and Chemistry, China University of Geosciences, Wuhan 430074, China
Weiwei Cai: Sustainable Energy Laboratory, Faculty of Materials Science and Chemistry, China University of Geosciences, Wuhan 430074, China
Chao Yang: Shanghai Frontiers Science Center of “Full Penetration” Far-Reaching Offshore Ocean Energy and Power, Merchant Marine College, Shanghai Maritime University, Shanghai 201306, China
Yu Wu: College of Engineering Science and Technology, Shanghai Ocean University, Shanghai 201306, China
Houcheng Zhang: College of New Energy, Ningbo University of Technology, Ningbo 315211, China
Rui Liu: Sustainable Energy Laboratory, Faculty of Materials Science and Chemistry, China University of Geosciences, Wuhan 430074, China
Hansong Cheng: Sustainable Energy Laboratory, Faculty of Materials Science and Chemistry, China University of Geosciences, Wuhan 430074, China

Energies, 2023, vol. 16, issue 24, 1-11

Abstract: The optimization and advancement of effective catalysts in the oxygen evolution reaction (OER) are integral to the evolution of diverse green power technologies. In this study, cobalt–nitrogen–graphene (Co-N-g) catalysts are analyzed for their OER contribution via density functional theory (DFT). The influence of vacancies and nitrogen doping on catalyst performance was probed via electronic features and related Frontier Molecular Orbitals. The research reveals that the double-vacancy nitrogen-doped catalyst (DV-N4) exhibits remarkable OER effectiveness, characterized by a notably low overpotential of 0.61 V. This is primarily attributed to enhanced metal–ligand bonding interactions, a diminished energy gap indicating augmented reactivity, and advantageous charge redistribution upon water adsorption. Additionally, nitrogen doping is found to facilitate electron loss from Co, thus promoting water oxidation and improving OER performance. This research provides crucial insights into high-performance OER catalyst design, informing future developments in efficient renewable energy devices.

Keywords: graphene; OER; energy; adsorption; performance (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2023
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