The DOI matches its Crossref record; 46 of the 46 references it cites were found in a registry or an index.
What is the Real Origin of the Activity of Fe–N–C Electrocatalysts in the O2 Reduction Reaction? Critical Roles of Coordinating Pyrrolic N and Axially Adsorbing Species
Abstract
Fe–N–C electrocatalysts have emerged as promising substitutes for Pt-based catalysts for the oxygen reduction reaction (ORR). However, their real catalytic active site is still under debate. The underlying roles of different types of coordinating N including pyridinic and pyrrolic N in catalytic performance require thorough clarification. In addition, how to understand the pH-dependent activity of Fe–N–C catalysts is another urgent issue. Herein, we comprehensively studied 13 different N-coordinated FeN x C configurations and their corresponding ORR activity through simulations which mimic the realistic electrocatalytic environment on the basis of constant-potential implicit solvent models. We demonstrate that coordinating pyrrolic N contributes to a higher activity than pyridinic N, and pyrrolic FeN 4 C exhibits the highest activity in acidic media. Meanwhile, the in situ active site transformation to *O-FeN 4 C and *OH-FeN 4 C clarifies the origin of the higher activity of Fe–N–C in alkaline media. These findings can provide indispensable guidelines for rational design of better durable Fe–N–C catalysts.
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Cited by
Zheng, T., Wang, J., Xia, Z., Wang, G., & Duan, Z. (2023) · Journal of Materials Chemistry A · doi:10.1039/d3ta03271j · Cited by 54
Metadata
- Authors
- Hu, X., Chen, S., Chen, L., Tian, Y., Yao, S., Lu, Z., Zhang, X., & Zhou, Z.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2022-09-22
- Volume
- 144
- Issue
- 39
- Pages
- 18144-18152
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W4296667447
- Cited by
- 322
- References
- 46
- FWCI
- 11.48
- Type
- journal article
- Language
- en
- Open access
- closed
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- Hu, X., Chen, S., Chen, L., Tian, Y., Yao, S., Lu, Z., Zhang, X., & Zhou, Z. (2022). What is the Real Origin of the Activity of Fe–N–C Electrocatalysts in the O2 Reduction Reaction? Critical Roles of Coordinating Pyrrolic N and Axially Adsorbing Species. Journal of the American Chemical Society. https://doi.org/10.1021/jacs.2c08743
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