Hydrogen Spillover Mechanism on a Pd-Doped Mg Surface as Revealed by ab initio Density Functional Calculation.

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 r...

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Publicado en:	Journal of the American Chemical Society Vol. 129; no. 33; pp. 10201 - 10205
Autores principales:	Du, A. J., Smith, Sean C., Yao, X. D., Lu, G. O.
Formato:	Artículo
Publicado:	American Chemical Society 8/22/2007
Materias:	Hydrogen Palladium Magnesium Density functionals Surface chemistry
Acceso en línea:	Ver este registro en EBSCOhost