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First-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron: Analysis of catalytic activity for the oxygen reduction reaction
Open accessAbstract
Recent studies suggest that the carbon-alloy catalyst with doped nitrogen may be a powerful candidate for cathode catalyst of fuel cell. In this paper, we aim to clarify the microscopic mechanisms of the enhancement in the catalyst activity caused by nitrogen doping using a simple graphene cluster model. Our analysis is based on the density-functional electronic-structure calculations. We analyze modifications in the electronic structures and the energetical stability for some different configurations of N doping. We extend the analysis to the case of codoping of nitrogen and boron and propose two possible scenarios explaining the further enhancement of catalytic activity by N and B codoping.
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Citations
Cites
Shao, Y., Sui, J., Yin, G., & Gao, Y. (2008) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2007.09.047 · Cited by 763
Cited by
Wang, H., Maiyalagan, T., & Wang, X. (2012) · ACS Catalysis · doi:10.1021/cs200652y · Cited by 3,618
Metal-Free Catalysts for Oxygen Reduction Reaction
Dai, L., Xue, Y., Qu, L., Choi, H.-J., & Baek, J.-B. (2015) · Chemical Reviews · doi:10.1021/cr5003563 · Cited by 2,380
Two‐Step Boron and Nitrogen Doping in Graphene for Enhanced Synergistic Catalysis
Zheng, Y., Jiao, Y., Ge, L., Jaroniec, M., & Qiao, S. Z. (2013) · Angewandte Chemie International Edition · doi:10.1002/anie.201209548 · Cited by 1,049
Heterogeneous nanocarbon materials for oxygen reduction reaction
Wang, D.-W., & Su, D. (2014) · Energy & Environmental Science · doi:10.1039/c3ee43463j · Cited by 1,018
Doped graphene for metal-free catalysis
Kong, X.-K., Chen, C.-L., & Chen, Q.-W. (2014) · Chem. Soc. Rev. · doi:10.1039/c3cs60401b · Cited by 783
Metadata
- Authors
- Huang, S.-F., Terakura, K., Ozaki, T., Ikeda, T., Boero, M., Oshima, M., Ozaki, J.-I., & Miyata, S.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2009-12-08
- Volume
- 80
- Issue
- 23
- Pages
- 235410-1-235410-12
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2063014337
- Cited by
- 193
- References
- 1
- FWCI
- 6.55
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- The paper
- Huang, S.-F., Terakura, K., Ozaki, T., Ikeda, T., Boero, M., Oshima, M., Ozaki, J.-I., & Miyata, S. (2009). First-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron: Analysis of catalytic activity for the oxygen reduction reaction. Physical Review B. https://doi.org/10.1103/physrevb.80.235410
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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