期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 11, 期 37, 页码 8275-8284出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b905866d
关键词
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资金
- Japan Society for the Promotion of Science (JSPS)
- Ministry of Culture, Sports, Science and Technology of Japan (MEXT)
Density functional theory (DFT) calculations propose that nanometer-sized hydrographene species, graphene-based clusters terminated by H atoms are a promising candidate for a support material for Pt catalysts in fuel cell. The proposal is based on the following three criteria: a small HOMO-LUMO gap of a nanometer-sized hydrographene species with and without a Pt cluster being comparable to zero-gap in infinite-size graphene, strengthening interactions of a Pt cluster with hydrographene species by utilizing its edge, and spontaneous H-2 activation by a Pt cluster on a carbon surface.
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