Deciphering potential-driven dynamics in Fe–N–C catalysts: ab initio insights into Fe–N switching and spin-state transition
Open accessAbstract
The FeN 4 centers with pyridinic or pyrrolic nitrogen environments in pyrolyzed Fe–N–C materials exhibit distinct structural and electronic responses to applied potential.
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He, J., He, J., Wu, X., He, B., Su, Z., Ding, W., Ma, X., Li, Z., Cao, Z., Liang, Y., et al. (2026) · Advanced Materials · doi:10.1002/adma.75270
- Authors
- Li, H., Tian, F., & Duan, Z.
- Affiliations
- Northwestern Polytechnical University (CN)
- Jilin University (CN)
- Corresponding author
- Tian, Fubo
- Duan, Zhiyao
- Venue
- Chemical Science
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2025
- Volume
- 16
- Issue
- 33
- Pages
- 14894-14904
- ISSN
- 2041-6520 (ISSN-L)
- 2041-6539
- PMC
- PMC12282477
- OpenAlex
- W4412650132
- Cited by
- 16
- References
- 0
- Citations by year
- 2026: 15 · 2025: 1
- FWCI
- 2.21
- Type
- journal article
- Language
- en
- Open access
- diamond
- doi.org
- Licence
- Locations
- Chemical Science (publishedVersion, cc-by-nc)
- PubMed Central (publishedVersion, cc-by-nc)
- PubMed (publishedVersion)
- Funders
- National Natural Science Foundation of China (52272238)
- Science and Technology Plan Projects of Tibet Autonomous Region (XZ202401ZY0043)
- Topics
- Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › Electrocatalysts for Energy Conversion
- Physical Sciences › Materials Science › Materials Chemistry › Catalytic Processes in Materials Science
- Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › CO2 Reduction Techniques and Catalysts
- Keywords
- Fe-N-C catalysts, oxygen reduction reaction, spin crossover, active site structure, iron-based electrocatalysts, first-principles calculations
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