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

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

中国物理B ›› 2012, Vol. 21 ›› Issue (9): 97501-097501.doi: 10.1088/1674-1056/21/9/097501

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

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

M. Bhihi^a, M. Lakhal^a, H. Labrim^b, A. Benyoussef^{a c d}, A. El Kenz^a, O. Mounkachi^c, E. K. Hlil^e

a Laboratoire de Magnétisme et de Physique des Hautes Energies, associé au CNRST (URAC 12), Département de Physique, B.P. 1014, Faculté des Sciences, Université Mohammed V-Agdal, Rabat, Morocco;
b National Centre for Energy, Sciences and Nuclear Techniques CNESTEN, Morocco;
c Institute of Nanomaterials and Nanotechnologies, MACsIR, Rabat, Morocco;
d Hassan II Academy of Science and Technology, Rabat, Morocco;
e Institut Néel, CNRS-UJF, 38042 Grenoble Cedex 9, France

收稿日期:2012-01-16 修回日期:2012-04-13 出版日期:2012-08-01 发布日期:2012-08-01

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

M. Bhihi^a, M. Lakhal^a, H. Labrim^b, A. Benyoussef^{a c d}, A. El Kenz^a, O. Mounkachi^c, E. K. Hlil^e

a Laboratoire de Magnétisme et de Physique des Hautes Energies, associé au CNRST (URAC 12), Département de Physique, B.P. 1014, Faculté des Sciences, Université Mohammed V-Agdal, Rabat, Morocco;
b National Centre for Energy, Sciences and Nuclear Techniques CNESTEN, Morocco;
c Institute of Nanomaterials and Nanotechnologies, MACsIR, Rabat, Morocco;
d Hassan II Academy of Science and Technology, Rabat, Morocco;
e Institut Néel, CNRS-UJF, 38042 Grenoble Cedex 9, France

Received:2012-01-16 Revised:2012-04-13 Online:2012-08-01 Published:2012-08-01
Contact: A. El Kenz E-mail:elkenz@fsr.ac.ma

摘要/Abstract

摘要： 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.

关键词: first-principles calculation, formation energy, electronic structure, hydrogen storage

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.

Key words: first-principles calculation, formation energy, electronic structure, hydrogen storage

中图分类号: (Magnetic semiconductors)

75.50.Pp

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[J]. 中国物理B, 2012, 21(9): 97501-097501.

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

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

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