Hydrogen storage of Mg1-xMxH2 (M=Ti, V, Fe) studied using first-principles calculations |
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| Authors: | M Bhihi M Lakhal H Labrim A Benyoussef A El Kenz O Mounkachi E K Hlil |
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| Institution: | 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 |
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| Abstract: | In this work, the hydrogen storage properties of the Mg-based hydrides, i.e., Mg1-xMxH2 (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. |
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| Keywords: | first-principles calculation formation energy electronic structure hydrogen storage |
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