Journal
MATERIALS SCIENCE & ENGINEERING C-BIOMIMETIC AND SUPRAMOLECULAR SYSTEMS
Volume 26, Issue 5-7, Pages 1207-1210Publisher
ELSEVIER
DOI: 10.1016/j.msec.2005.09.039
Keywords
fuel cell; carbon; metal catalyst; electronic structure calculation
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The potential of carbon-related materials, such as carbon nanotubes (CNTs) and graphite nanofibers (GNFs), supported metal catalysts as an electrode for fuel cell application was investigated using the first-principle electronic structure calculations. The stable binding geometries and energies of metal catalysts are determined on the CNT surface and the GNF edge. The catalyst metal is more tightly bound to the GNF edge than to the CNT surface because of the existence of active dangling bonds of edge carbon atoms. The diffusion barrier of metal atoms on the surface and edge is also obtained. From out-calculation results, we have found that high dispersity is achievable for GNF due to high barrier against the diffusion of metal atoms, while CNT appears less suitable. The GNF with a large edge-to-wall ratio is more suitable for the high-performance electrode than perfect crystalline graphite or CNT. (c) 2005 Elsevier B.V All rights reserved.
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