The use of nanometer-sized hydrographene species for support material for fuel cell electrode catalysts: a theoretical proposal.
The use of nanometer-sized hydrographene species for support material for fuel cell electrode catalysts: a theoretical proposal.
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DOI：
10.1039/b905866d
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发表时间：
2009-09
期刊：
影响因子：
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通讯作者：
T. Yumura;Keisuke Kimura;Hisayoshi Kobayashi;R. Tanaka;N. Okumura;T. Yamabe
中科院分区：
文献类型：
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作者：
T. Yumura;Keisuke Kimura;Hisayoshi Kobayashi;R. Tanaka;N. Okumura;T. Yamabe
密度泛函理论(DFT)计算表明，纳米氢化石墨烯物种、以H原子为端基的石墨烯簇合物是一种很有前途的燃料电池铂催化剂载体材料。该建议基于以下三个标准：具有和不具有铂原子簇的纳米氢石墨烯物种的小HOMO-LUMO能隙可与无限大尺寸石墨烯中的零能隙相媲美，通过利用铂原子簇的边缘加强铂原子簇与氢石墨烯物种的相互作用，以及碳表面的铂原子簇自发激活H(2)。
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.