Sha, Xianwei and Knippenberg, M. Todd and Cooper, Alan C. and Pez, Guido P. and Cheng, Hansong (2008) Dynamics of Hydrogen Spillover on Carbon-Based Materials. JOURNAL OF PHYSICAL CHEMISTRY C, 112 (44). pp. 17465-17470.
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp803495y
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 H-2 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 H-2 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 H-2 is discussed.
|Subjects:||Material Science > Functional and hybrid materials|
Physical Science > Nano objects
Material Science > Nanochemistry
|Deposited By:||Farnush Anwar|
|Deposited On:||09 Jan 2009 17:09|
|Last Modified:||23 Jan 2009 10:19|
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