Atomic hydrogen diffusion in novel magnesium nanostructures: the impact of incorporated subsurface carbon atoms

Du, A.J., Smith, Sean C., Yao, X.D., He, Y., and Lu, G.Q. (2006) Atomic hydrogen diffusion in novel magnesium nanostructures: the impact of incorporated subsurface carbon atoms. Journal of Physics: conference series, 29. pp. 167-172.

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Abstract

Ab initio Density Functional Theory (DFT) calculations are performed to study the diffusion of atomic hydrogen on a Mg(0001) surface and their migration into the subsurface layers. A carbon atom located initially on a Mg(0001) surface can migrate into the sub-surface layer and occupy a fcc site, with charge transfer to the C atom from neighboring Mg atoms. The cluster of postively charged Mg atoms surrounding a sub-surface C is then shown to facilitate the dissociative chemisorption of molecular hydrogen on the Mg(0001) surface, and the surface migration and subsequent diffusion into the subsurface of atomic hydrogen. This helps rationalize the experimentally-observed improvement in absorption kinetics of H2 when graphite or single walled carbon nanotubes (SWCNT) are introduced into the Mg powder during ball milling.

Item ID: 3978
Item Type: Article (Refereed Research - C1)
Keywords: hydrogen storage; catalyst; Mg; DFT
ISSN: 1742-6596
Date Deposited: 17 Nov 2009 01:11
FoR Codes: 10 TECHNOLOGY > 1007 Nanotechnology > 100799 Nanotechnology not elsewhere classified @ 30%
09 ENGINEERING > 0904 Chemical Engineering > 090407 Process Control and Simulation @ 40%
09 ENGINEERING > 0912 Materials Engineering > 091202 Composite and Hybrid Materials @ 30%
SEO Codes: 85 ENERGY > 8506 Energy Storage, Distribution and Supply > 850699 Energy Storage, Distribution and Supply not elsewhere classified @ 50%
85 ENERGY > 8598 Environmentally Sustainable Energy Activities > 859899 Environmentally Sustainable Energy Activities not elsewhere classified @ 40%
85 ENERGY > 8507 Energy Conservation and Efficiency > 850702 Energy Conservation and Efficiency in Transport @ 10%
Citation Count from Scopus Scopus 7
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