The role of V2O5 on the dehydrogenation and hydrogenation in magnesium hydride : An ab initio study

Du, A.J., Smith, S.C., Yao, X.D., Sun, C.H., Li, L., & Lu, G.Q. (2008) The role of V2O5 on the dehydrogenation and hydrogenation in magnesium hydride : An ab initio study. Applied Physics Letters, 92(16), p. 163106.

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Ab initio density functional theory calculations are performed to study the experimentally observed catalytic role of V2O5 in the recycling of hydrogen in magnesium hydride. We find that the Mg–H bond length becomes elongated when MgH2 clusters are positioned on single, two, and three coordinated oxygen sites (O1, O2, and O3) on the V2O5(001) surface. Molecular hydrogen is predicted to spontaneously form at the hole site on the V2O5(001) surface. Additionally, the activation barrier for the dissociation of hydrogen on V-doped Mg(0001) surface is 0.20 eV, which is only 1/5 of that on pure Mg(0001) surface. Our results indicate that oxygen sites on the V2O5(001)surface and the V dopant in Mg may be important facilitators for dehydrogenation and rehydrogenation, respectively. The understanding gained here will aid in the rational design and development of Mg-based hydrogen storage materials.

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ID Code: 61285
Item Type: Journal Article
Refereed: Yes
Keywords: V2O5, dehydrogenation, hydrogenation, magnesium hydride, ab initio calculations, bond lengths, catalysis, density functional theory, dissociation, hydrogen storage, hydrogenation, magnesium compounds, surface phenomena, vanadium compounds
DOI: 10.1063/1.2916828
ISSN: 1077-3118
Copyright Owner: Copyright 2008 American Institute of Physics.
Deposited On: 11 Jul 2013 04:09
Last Modified: 22 Aug 2014 01:21

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