Hydrogen spillover mechanism on a pd-doped mg surface as revealed by ab initio density functional calculation

Du, A.J., Smith, S.C., Yao, X.D., & Lu, G.Q. (2007) Hydrogen spillover mechanism on a pd-doped mg surface as revealed by ab initio density functional calculation. Journal of the American Chemical Society, 129(33), pp. 10201-10204.

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The hydrogenation kinetics of Mg is slow, impeding its application for mobile hydrogen storage. We demonstrate by ab initio density functional theory (DFT) calculations that the reaction path can be greatly modified by adding transition metal catalysts. Contrasting with Ti doping, a Pd dopant will result in a very small activation barrier for both dissociation of molecular hydrogen and diffusion of atomic H on the Mg surface. This new computational finding supports for the first time by ab initio simulationthe proposed hydrogen spillover mechanism for rationalizing experimentally observed fast hydrogenation kinetics for Pd-capped Mg materials.

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ID Code: 58942
Item Type: Journal Article
Refereed: Yes
Keywords: Chemistry, Multidisciplinary, Augmented-wave Method, Minimum Energy Paths, Elastic Band Method, Desorption-kinetics, Storage Properties, Saddle-points, Absorption, Metals, H-2, Ti
DOI: 10.1021/ja0722776
ISSN: 1520-5126
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 11 Apr 2013 22:33
Last Modified: 10 May 2013 06:07

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