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Phys. Rev. B 80, 235410 (2009) [12 pages]

First-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron: Analysis of catalytic activity for the oxygen reduction reaction

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Sheng-Feng Huang1, Kiyoyuki Terakura1,2, Taisuke Ozaki1, Takashi Ikeda3, Mauro Boero1,4, Masaharu Oshima5, Jun-ichi Ozaki2,6, and Seizo Miyata2
1Research Center for Integrated Science, Japan Advanced Institute of Science and Technology (JAIST), 1-1 Asahidai, Nomi, Ishikawa 923-1292, Japan
2Department of Organic and Polymeric Materials, Graduate School of Science and Engineering, Tokyo Institute of Technology, 2-12-1 S5-20, Ookayama, Tokyo 152-8552, Japan
3Synchrotron Radiation Research Unit, Quantum Beam Science Directorate, Japan Atomic Energy Agency (JAEA), Hyogo 679-5148, Japan
4Institut de Physique et Chimie des Matériaux de Strasbourg (IPCMS) and University of Strasbourg, 23 rue du Loess, 67034 Strasbourg, France
5Department of Applied Chemistry, The University of Tokyo, 7-3-1 Bunkyo-ku, Tokyo 113-8656, Japan
6Department of Chemical and Environmental Engineering, Graduate School of Engineering, Gunma University, 1-5-1 Tenjin-cho, Kiryu, Gunma 376-8515, Japan

Received 31 August 2009; published 8 December 2009

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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© 2009 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.80.235410
DOI:
10.1103/PhysRevB.80.235410
PACS:
68.43.Bc, 31.15.A−, 82.45.Jn, 82.65.+r
 
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