Journal
PHYSICAL REVIEW B
Volume 80, Issue 23, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.235410
Keywords
ab initio calculations; boron; catalysis; density functional theory; doping; electronic structure; fuel cells; graphene; nitrogen; reduction (chemical)
Funding
- New Energy and Industrial Technology Development Organization (NEDO) [08003441-0]
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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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