Journal
ACS CATALYSIS
Volume 10, Issue 20, Pages 12148-12155Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.0c02458
Keywords
Co- and N-doped carbon; spin crossover effect; oxygen reduction reaction; oxygen evolution reaction; pH-dependent activity; density functional theory; constant-potential condition
Categories
Funding
- Department of Energy [DE-SC0010576]
- Welch Foundation [F-1841]
- U.S. Department of Energy (DOE) [DE-SC0010576] Funding Source: U.S. Department of Energy (DOE)
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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 CoN4 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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