Theoretical and experimental study of the intrinsic physical properties of the Mg–MgH2 system

Abstract

Due to the fundamental problems of energy source limitations and environmental pollution, hydrogen has become an attractive clean energy source for the future. Despite the fact that the incentive to switch to a hydrogen economy has increased, there are many problems which must be solved. One of the main unsolved issues is hydrogen storage. Among the potential materials to store hydrogen in a safe way, Mg has drawn interest owing to its high hydrogen capacity (7.6 wt%), light weight and low cost. In order to improve the hydrogen capacity of potential storage materials such as Mg, it is important to understand the site preferences of hydrogen atoms in the metal. Such behavior depends mainly on the screening charge density (Dn(r)) of the system proton-metallic host, from which all the physical macroscopic properties (viz. VH, DHS, B, etc.) and IDOS are determined. In the present work we study the interaction between a proton and Mg as host metal via ab initio calculations, using the Jellium model, based on the density-functional theory (DFT). The macroscopic properties are determined and compared with experimental results and values found in the bibliography. Furthermore, in order to obtain information about the electronic distribution of hydrogen and the nature of the Mg–H bonding, the IDOS is described.