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Simulation of Initial Growth Process of Pt Clusters on Carbon Materials – First-Principles Calculations

Published online by Cambridge University Press:  01 February 2011

Kazuyuki Okazaki-Maeda ,
Shunsuke Yamakawa ,
Yoshitada Morikawa ,
Shiaki Hyodo ,
Tomoki Akita ,
Yasushi Maeda ,
Shingo Tanaka  and
Masanori Kohyama
Kazuyuki Okazaki-Maeda
Affiliation:
okazaki@mech.eng.osaka-u.ac.jp, Osaka University, Department of Mechanical Engineering, Suita, Japan
Shunsuke Yamakawa
Affiliation:
e1044@mosk.tytlabs.co.jp, Toyota Central R&D Labs., Inc., Nagakute, Japan
Yoshitada Morikawa
Affiliation:
morikawa@sanken.osaka-u.ac.jp, Osaka University, ISIR, Ibaraki, Japan
Shiaki Hyodo
Affiliation:
e0668@mosk.tytlabs.co.jp, Toyota Central R&D Labs., Inc., Nagakute, Japan
Tomoki Akita
Affiliation:
t-akita@aist.go.jp, National Institute of Advanced Industrial Science and Technology, UBIQEN, Ikeda, Japan
Yasushi Maeda
Affiliation:
y-maeda@aist.go.jp, National Institute of Advanced Industrial Science and Technology, UBIQEN, Ikeda, Japan
Shingo Tanaka
Affiliation:
swing@ni.aist.go.jp, National Institute of Advanced Industrial Science and Technology, UBIQEN, Ikeda, Japan
Masanori Kohyama
Affiliation:
m-kohyama@aist.go.jp, National Institute of Advanced Industrial Science and Technology, UBIQEN, Ikeda, Japan
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Abstract

First-principles calculations have been applied to investigate the interactions between Ptn (n=1˜13) clusters and a graphene sheet to model the Pt/C fuel-cell catalytic electrode. For the small clustesr (n<7), planar configurations vertically adsorbed on graphene (V-2D) are more stable than the three-dimensional (3D) configurations. For the large clusters (n>7), the 3D clusters are more stable than the V-2D clusters. In order to investigate the effects of defects and dopants in a graphene sheet, the interactions between the Pt13 cluster and the graphene sheet with an atomic vacancy and an dopant atom, such as boron and nitrogen atoms have been examined. For the atomic vacancy, the Pt atom is directly adsorbed on the C atom vacant site. For the Pt13 cluster adsorbed on the graphene sheet doped with the B or N atoms, the Pt atom is not directly adsorbed on the impurity atoms. The adsorption of the Pt13 cluster above the vacancy of the graphene sheet is more stable that that on the doped graphene sheet in the present calculations.

Keywords

PtsimulationC
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1130: Symposium W – Computational Materials Design via Multiscale Modeling , 2008 , 1130-W12-25
Copyright
Copyright © Materials Research Society 2009

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References

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