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• W2068200145 abstract "We investigate the dynamics of physisorbed atomic hydrogen on several carbon based materials (various fullerenes and a graphene sheet) using first principles molecular dynamics simulations. The physisorbed H atoms, generated upon H2 dissociative chemisorption on metal catalysts and interaction with carbonized “bridge” materials and substrates (Chen, L.; et al. J. Phys. Chem. C 2007, 111, 18995), can diffuse freely on carbon surfaces with high mobility. Our results indicate that physisorption of H atoms is a metastable state and the atoms will readily recombine to form H2 molecules, which can be recycled to generate more H atoms, or attack the substrates to form C−H bonds. The strength of the resulting C−H bonds exhibits a strong dependency on the carbon material surface curvature. The implication of C−H bond strength on the dehydrogenation of hydrogenated carbon materials to form molecular H2 is discussed." @default.
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• W2068200145 date "2008-09-06" @default.
• W2068200145 modified "2023-09-23" @default.
• W2068200145 title "Dynamics of Hydrogen Spillover on Carbon-Based Materials" @default.
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• W2068200145 doi "https://doi.org/10.1021/jp803495y" @default.
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