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...
| Publicado en: | Journal of the American Chemical Society Vol. 129; no. 33; pp. 10201 - 10205 |
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| Autores principales: | , , , |
| Formato: | Artículo |
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American Chemical Society
8/22/2007
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=26356830&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 26356830 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 8/22/2007 vid: 129 iid: 33 pid: 997 pub: American Chemical Society artinfo: ui: 26356830 10.1021/ja0722776 ppf: 10201 ppct: 4 formats: tig: atl: Hydrogen Spillover Mechanism on a Pd-Doped Mg Surface as Revealed by ab initio Density Functional Calculation. aug: au: Du, A. J. Smith, Sean C. Yao, X. D. Lu, G. O. affil: Centre for Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, QLD 4072, Brisbane, Australia ARC Centre for Functional Nanomaterials, Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, QLD 4072, Brisbane, Australia su: Hydrogen Palladium Magnesium Density functionals Surface chemistry sug: subj: Hydrogen Palladium Magnesium Density functionals Surface chemistry ab: 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 simulation—the proposed hydrogen spillover mechanism for rationalizing experimentally observed fast hydrogenation kinetics for Pd-capped Mg materials. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2007 holdings: @attributes: islocal: N |
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