Hydrogen storage of Mg1-xMxH2 (M=Ti, V, Fe) studied using first-principles calculations

doi:10.1088/1674-1056/21/9/097501

Abstract In this work, the hydrogen storage properties of the Mg-based hydrides, i.e., Mg_1-xM_xH₂ (M=Ti, V, Fe, 0 ≤ x ≤ 0.1), are studied using the Korringa-Kohn-Rostoker (KKR) calculation with the coherent potential approximation (CPA) approximation. In particular, the nature and the concentrations of the alloying elements and their effects are studied. Moreover, the material's stability and hydrogen storage thermodynamic properties are discussed. In particular, we find that the stability and the temperature of desorption decrease without significantly affecting the storage capacities.

Keywords: first-principles calculation formation energy electronic structure hydrogen storage

Received: 16 January 2012
Revised: 13 April 2012
Accepted manuscript online:

PACS:

75.50.Pp

(Magnetic semiconductors)

Corresponding Authors: A. El Kenz
E-mail: elkenz@fsr.ac.ma

Cite this article:

M. Bhihi, M. Lakhal, H. Labrim, A. Benyoussef, A. El Kenz, O. Mounkachi, E. K. Hlil Hydrogen storage of Mg_1-xM_xH₂ (M=Ti, V, Fe) studied using first-principles calculations 2012 Chin. Phys. B 21 097501

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Hydrogen storage of Mg1-xMxH2 (M=Ti, V, Fe) studied using first-principles calculations

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Hydrogen storage of Mg_1-xM_xH₂ (M=Ti, V, Fe) studied using first-principles calculations