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

• 作 者: M. Bhihi M. Lakhal H. Labrim A. Benyoussef A. El Kenz O. Mounkachi E. K. Hlil
• 机 构: Laboratoire de Magntisme et de Physique des Hautes Energies, associ au CNRST (URAC 12), Dpartemen
• 出 处: Chinese Physics B
• 发表日期: 2012年09期
• 关键词: first-principles calculation formation energy electronic structure hydrogen stor

In this work, the hydrogen storage properties of the Mg-based hydrides, i.e., Mg 1 x M x H 2 (M=Ti, V, Fe, 0 ≤ x ≤ 0.1), are studied using the Korringa-Kohn-Rostoker (KKR) calculation with the coherent potential approximation (CPA) . In particular, the nature and 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.

In this work, the hydrogen storage properties of the Mg-based hydrides, ie, Mg1xMxH2 (M = Ti, V, Fe, 0≤x≤0.1) are studied using the Korringa-Kohn-Rostoker In particular, the nature and concentrations of the alloying elements and their effects are studied. Moreover, the nature and concentrations of the alloying elements and their effects are studied. and the temperature of desorption decrease without significantly affect the storage capacities.