期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 111, 期 51, 页码 18995-19000出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp074920g
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We present a systematic study on the possible mechanisms of hydrogen spillover onto several carbon-based materials using density functional theory (DFT). Adsorption and diffusion of atomic hydrogen on a graphene sheet, single-walled carbon nanotubes, and a polyaromatic compound, hexabenzocoronene, were calculated, and the potential energies along the selected adsorption and diffusion minimum energy pathways were mapped out. We show that the migration of H atoms from a Pt cluster catalyst to the substrates is facile at ambient conditions with a small energy barrier, although the process is slightly endothermic, and that the H atoms can be either physisorbed or chemisorbed on carbon surfaces. Our results indicate that diffusion of H atoms in a chemisorbed state is energetically difficult since it requires C-H bond breaking and hydrogen spillover would occur likely via physisorption of H atoms. The curvature of the carbon materials is found to have a pronounced influence on the mobility of H atoms. The role of the bridge materials used in experiments is also discussed.
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