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Cited by 176

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Surface Charge and Electrostatic Spin Crossover Effects in CoN4 Electrocatalysts

Duan, Zhiyao, Henkelman, Graeme·2020·ACS Catalysis

Abstract

Carbon materials doped with nitrogen and 3d transition metals have attracted a great deal of interest for catalyzing electrochemical reactions such as water splitting, oxygen reduction, and carbon dioxide reduction. Here, we employed density functional theory to study Co–N-doped carbon as electrocatalysts for the oxygen reduction and oxygen evolution reactions. Specifically, we investigated the interplay among adsorption energies, the spin state of the CoN 4 active center, and the applied potential. We found that adsorption energies strongly depend on both the applied potential and the spin state of the Co center. Furthermore, spin state transitions induced by the applied potential also play an important role in determining the adsorption energies. This effect originates from a different potential of zero charge and capacitance of each spin state.

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Metadata

Authors
Duan, Z., & Henkelman, G.
Venue
ACS Catalysis
Published
2020-09-25
Volume
10
Issue
20
Pages
12148-12155
ISSN
2155-5435 (ISSN-L)
OpenAlex
W3089261827
Cited by
176
References
1
FWCI
2.70
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: Surface Charge and Electrostatic Spin Crossover Effects in CoN4 Electrocatalysts. https://app.cochat.ai/papers/10.1021/acscatal.0c02458
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Duan, Z., & Henkelman, G. (2020). Surface Charge and Electrostatic Spin Crossover Effects in CoN4 Electrocatalysts. ACS Catalysis. https://doi.org/10.1021/acscatal.0c02458

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