The use of nanometer-sized hydrographene species for support material for fuel cell electrode catalysts: a theoretical proposal

Takashi Yumura; Keisuke Kimura; Hisayoshi Kobayashi; Ryo Tanaka; Norio Okumura; Tokio Yamabe

doi:10.1039/B905866D

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The use of nanometer-sized hydrographene species for support material for fuel cell electrode catalysts: a theoretical proposal†

Takashi Yumura,*^a Keisuke Kimura,^a Hisayoshi Kobayashi,^a Ryo Tanaka,^b Norio Okumura^b and Tokio Yamabe^b

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* Corresponding authors

^a Department of Chemistry and Materials Technology, Kyoto Institute of Technology, Matsugasaki, Sakyo-ku, Kyoto, Japan

^b Nagasaki Institute of Applied Science, 536 Aba-machi, Nagasaki, Japan
E-mail: yumura@chem.kit.ac.jp

Abstract

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 H₂activation by a Pt cluster on a carbon surface.

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Supplementary files

The electronic structure of graphene (Fig. S1); optimizedstructures of Pt₆ and Pt₅ clusters (Fig. S2); optimized structures of Pt₅ clusters on C₉₆H₂₆ (Fig. S3); key geometrical parameters of Pt₅ clusters on C₉₆H₂₆ and their energetics (Table S1) PDF (1091K)

Article information

DOI: https://doi.org/10.1039/B905866D
Article type: Paper
Submitted: 24 Mar 2009
Accepted: 02 Jun 2009
First published: 01 Jul 2009

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Phys. Chem. Chem. Phys., 2009,11, 8275-8284

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The use of nanometer-sized hydrographene species for support material for fuel cell electrode catalysts: a theoretical proposal

T. Yumura, K. Kimura, H. Kobayashi, R. Tanaka, N. Okumura and T. Yamabe, Phys. Chem. Chem. Phys., 2009, 11, 8275 DOI: 10.1039/B905866D

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Physical Chemistry Chemical Physics

The use of nanometer-sized hydrographene species for support material for fuel cell electrode catalysts: a theoretical proposal†

Abstract

Supplementary files

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The use of nanometer-sized hydrographene species for support material for fuel cell electrode catalysts: a theoretical proposal

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