The DOI matches its Crossref record; 35 of the 35 references it cites were found in a registry or an index.
Self-Adjusting Activity Induced by Intrinsic Reaction Intermediate in Fe–N–C Single-Atom Catalysts
Abstract
Fe–N–C single-atom catalysts (SACs) exhibit high activity for oxygen reduction reaction (ORR). However, it remains controversial how the active center mediates catalysis, and the predicted potential deviates from experimental results, hindering development of ideal SACs. Here, using first-principles calculations, we present a microkinetic model for ORR on Fe–N–C SACs, disclosing a self-adjusting mechanism induced by its intrinsic intermediate. The modeling results show that the single-atom Fe site of the FeN 4 center of Fe–N–C is covered with an intermediate OH* from 0.28 to 1.00 V. Remarkably, such OH* becomes part of the active moiety, Fe(OH)N 4, and can optimize intermediate bindings on the Fe site, exhibiting a theoretical half-wave potential of ∼0.88 V. Partial current density analysis reveals the dominating associative path over the dissociative ones. In addition, ORR on Mn–N–C and Co–N–C SACs is unveiled. This work demonstrates the necessity of assessing the effect of intrinsic intermediates in single-atom catalysis and provides practical guidance for rational design of high-performance SACs.
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Cites
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Single Cobalt Atoms with Precise N‐Coordination as Superior Oxygen Reduction Reaction Catalysts
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Self-citationA New Fuel Cell Cathode Catalyst
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Direct atomic-level insight into the active sites of a high-performance PGM-free ORR catalyst
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Cited by
Single-Atom Catalysts across the Periodic Table
Kaiser, S. K., Chen, Z., Faust Akl, D., Mitchell, S., & Pérez-Ramírez, J. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.0c00576 · Cited by 1,367
Cui, T., Wang, Y., Ye, T., Wu, J., Chen, Z., Li, J., Lei, Y., Wang, D., & Li, Y. (2022) · Angewandte Chemie International Edition · doi:10.1002/anie.202115219 · Cited by 659
Self-citationUnderstanding the structure-performance relationship of active sites at atomic scale
Li, R., & Wang, D. (2022) · Nano Research · doi:10.1007/s12274-022-4371-x · Cited by 537
Peng, L., Yang, J., Yang, Y., Qian, F., Wang, Q., Sun‐Waterhouse, D., Shang, L., Zhang, T., & Waterhouse, G. I. N. (2022) · Advanced Materials · doi:10.1002/adma.202202544 · Cited by 478
Boron-doped Fe-N-C single-atom nanozymes specifically boost peroxidase-like activity
Jiao, L., Xu, W., Zhang, Y., Wu, Y., Gu, W., Ge, X., Chen, B., Zhu, C., & Guo, S. (2020) · Nano Today · doi:10.1016/j.nantod.2020.100971 · Cited by 366
Metadata
- Authors
- Wang, Y., Tang, Y.-J., & Zhou, K.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2019-08-30
- Volume
- 141
- Issue
- 36
- Pages
- 14115-14119
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2971217758
- Cited by
- 375
- References
- 35
- FWCI
- 8.92
- Type
- journal article
- Language
- en
- Open access
- closed
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