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

Du, Aijun, Smith, Sean C, Yao, X., He, Y., & 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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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.

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ID Code: 61164
Item Type: Journal Article
Refereed: Yes
Additional Information: from "Third Conference of the Asian Consortium for Computational Materials Science"
DOI: 10.1088/1742-6596/29/1/032
ISSN: 1742-6596
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 08 Jul 2013 02:25
Last Modified: 30 Jul 2013 00:21

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