Spin-dependent active centers in Fe–N–C oxygen reduction catalysts revealed by constant-potential density functional theory
Abstract
Using consistent-potential DFT calculations, two stable spin states of Fe( ii )N 4 C 10 are identified at ORR-relevant potentials. They exhibit dissimilar behavior for the adsorption of ORR intermediates and distinct ORR activity.
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Cites
Wang, Y.-J., Zhao, N., Fang, B., Li, H., Bi, X. T., & Wang, H. (2015) · Chemical Reviews · doi:10.1021/cr500519c · Cited by 1,267 · see citing works
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- Authors
- Zheng, T., Wang, J., Xia, Z., Wang, G., & Duan, Z.
- Affiliations
- Northwestern Polytechnical University (CN)
- UNSW Sydney (AU)
- University of Pittsburgh (US)
- Corresponding author
- Wang, Guofeng
- Duan, Zhiyao
- Venue
- Journal of Materials Chemistry A
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2023
- Volume
- 11
- Issue
- 36
- Pages
- 19360-19373
- ISSN
- 2050-7488 (ISSN-L)
- 2050-7496
- OpenAlex
- W4385316875
- Cited by
- 54
- References
- 1
- Citations by year
- 2026: 19 · 2025: 20 · 2024: 12 · 2023: 3
- FWCI
- 2.58
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Journal of Materials Chemistry A (publishedVersion)
- Funders
- Natural Science Foundation of Shaanxi Province (2022-JM-097)
- National Natural Science Foundation of China (52272238)
- Topics
- Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › Electrocatalysts for Energy Conversion
- Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › CO2 Reduction Techniques and Catalysts
- Physical Sciences › Materials Science › Materials Chemistry › Catalytic Processes in Materials Science
- Keywords
- oxygen reduction reaction, Fe-N-C catalysts, spin states, active site, ORR intermediates, adsorption, electrocatalytic activity
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