Crossref journal-article
Wiley
ChemPhysChem (311)
Abstract

AbstractIn the light of recent experimental research on the oxygen reduction reaction (ORR) with carbon materials doped with foreign atoms, we study the performance of graphene with different defects on this catalytic reaction. In addition to the reported N‐graphene, it is found that H‐decorated and B‐substituted graphene can also spontaneously promote this chemical reaction. The local high spin density plays the key role, facilitating the adsorption of oxygen and OOH, which is the start of ORR. The source of the high spin density for all of the doped graphene is attributed to unpaired single π electrons. Meanwhile, the newly formed CH covalent bond introduces a higher barrier to the p electron flow, leading to more localized and higher spin density for H‐decorated graphene. At the same time, larger structural distortion should be avoided, which could impair the induced spin density, such as for P‐substituted graphene.

Bibliography

Kong, X., Chen, Q., & Sun, Z. (2013). Enhanced Oxygen Reduction Reactions in Fuel Cells on H‐Decorated and B‐Substituted Graphene. ChemPhysChem, 14(3), 514–519. Portico.

Authors 3
  1. Xiangkai Kong (first)
  2. Qianwang Chen (additional)
  3. Zhiyuan Sun (additional)
References 22 Referenced 55
  1. 10.1039/c2cc34719a
  2. 10.1021/jp201991j
  3. 10.1038/35104620
  4. 10.1039/c2jm31525d
  5. 10.1002/adfm.201200186
  6. 10.1021/jp300881p
  7. 10.1039/c2nr31858j
  8. 10.1021/la2043262
  9. 10.1039/C1NR11307K
  10. 10.1021/nl802234n
  11. 10.1021/nn103510c
  12. 10.1103/PhysRevB.77.035427
  13. 10.1103/PhysRevB.83.233408
  14. 10.1103/PhysRevLett.95.205501
  15. 10.1021/ja306376s
  16. 10.1039/c2jm32050a
  17. 10.1039/c2cp42297b
  18. Gaussian 09 (Revision B.01) M. J. Frisch G. W. Trucks H. B. Schlegel G. E. Scuseria M. A. Robb J. R. Cheeseman G. Scalmani V. Barone B. Mennucci G. A. Petersson H. Nakatsuji M. Caricato X. Li H. P. Hratchian A. F. Izmaylov J. Bloino G. Zheng J. L. Sonnenberg M. Hada M. Ehara K. Toyota R. Fukuda J. Hasegawa M. Ishida T. Nakajima Y. Honda O. Kitao H. Nakai T. Vreven J. A. Montgomery Jr. J. E. Peralta F. Ogliaro M. Bearpark J. J. Heyd E. Brothers K. N. Kudin V. N. Staroverov T. Keith R. Kobayashi J. Normand K. Raghavachari A. Rendell J. C. Burant S. S. Iyengar J. Tomasi M. Cossi N. Rega J. M. Millam M. Klene J. E. Knox J. B. Cross V. Bakken C. Adamo J. Jaramillo R. Gomperts R. E. Stratmann O. Yazyev A. J. Austin R. Cammi C. Pomelli J. W. Ochterski R. L. Martin K. Morokuma V. G. Zakrzewski G. A. Voth P. Salvador J. J. Dannenberg S. Dapprich A. D. Daniels O. Farkas J. B. Foresman J. V. Ortiz J. Cioslowski D. J. Fox Gaussian Inc. Wallingford CT 2010.
  19. 10.1021/jp055150g
  20. 10.1103/PhysRevB.75.125408
  21. 10.1103/PhysRevLett.84.4910
  22. 10.1016/S1003-9953(11)60362-9
Dates
Type When
Created 12 years, 7 months ago (Jan. 9, 2013, 4:12 p.m.)
Deposited 1 year, 10 months ago (Oct. 10, 2023, 9 a.m.)
Indexed 11 months, 2 weeks ago (Sept. 15, 2024, 12:37 a.m.)
Issued 12 years, 7 months ago (Jan. 9, 2013)
Published 12 years, 7 months ago (Jan. 9, 2013)
Published Online 12 years, 7 months ago (Jan. 9, 2013)
Published Print 12 years, 6 months ago (Feb. 25, 2013)
Funders 0

None

@article{Kong_2013, title={Enhanced Oxygen Reduction Reactions in Fuel Cells on H‐Decorated and B‐Substituted Graphene}, volume={14}, ISSN={1439-7641}, url={http://dx.doi.org/10.1002/cphc.201200918}, DOI={10.1002/cphc.201200918}, number={3}, journal={ChemPhysChem}, publisher={Wiley}, author={Kong, Xiangkai and Chen, Qianwang and Sun, Zhiyuan}, year={2013}, month=jan, pages={514–519} }