Structures of Pt clusters on graphene by first-principles calculations |
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Authors: | K. Okazaki-Maeda Y. Morikawa M. Kohyama |
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Affiliation: | a Department of Mechanical Engineering, Osaka University, 2-1 Yamada-oka, Suita 565-0871, Japan b Institute of Scientific and Industrial Research, Osaka University, 8-1 Mihogaoka, Ibaraki 567-0047, Japan c Research Institute for Ubiquitous Energy Devices, National Institute of Advanced Industrial Science and Technology (AIST), 1-8-31 Midorigaoka, Ikeda 563-8577, Japan |
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Abstract: | The interactions between Ptn clusters (n?13) and a graphene sheet have been investigated by first-principles calculations based on density functional theory. For single Pt-atom and Pt2-dimer adsorptions, the stable adsorption sites are bridge sites between neighboring carbon atoms. When the number of Pt atoms in a cluster increases, the Pt-C interaction energy per contacting Pt atom becomes smaller. For smaller clusters (3?n?7), the adsorption as a vertical planar cluster is more stable than that as parallel planar or three-dimensional (3D) clusters, due to the stability of a planar configuration itself and the stronger planar-edge/graphene interaction, while the adsorption as a parallel planer cluster becomes stable for larger cluster (n?7) via the deformation of the planar configuration so as to attain the planar-edge/graphene contact. For much larger clusters (n?10), the adsorption as a 3D cluster becomes the most stable due to the stability of the 3D configuration itself as well as substantial Pt-C interactions of edge or corner Pt atoms. The interfacial interaction between a Pt cluster and graphene seriously depends on the shape and size of a cluster and the manner of contact on a graphene sheet. |
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Keywords: | Platinum Graphene Catalyst First-principles calculation Pseudopotential Fuel cell |
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