Hydrogen spillover mechanism on a pd-doped mg surface as revealed by ab initio density functional calculation
Data(s) |
2007
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Resumo |
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. |
Identificador | |
Publicador |
American Chemical Society |
Relação |
DOI:10.1021/ja0722776 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. |
Fonte |
School of Chemistry, Physics & Mechanical Engineering; Science & Engineering Faculty |
Palavras-Chave | #Chemistry, Multidisciplinary #Augmented-wave Method #Minimum Energy Paths #Elastic Band Method #Desorption-kinetics #Storage Properties #Saddle-points #Absorption #Metals #H-2 #Ti |
Tipo |
Journal Article |