Hydrogen Storage in MgH2 Matrices: An Ab-Initio Study of Mg-MgH2 Interface
We studied the atomic-level structure of a model Mg-MgH2 interface by means of the Car-Parrinello molecular dynamics method (CPMD). The interface was characterized in terms of total energy calculations, and an estimate of the work of adhesion was given, in good agreement with experimental results on similar systems. Furthermore, the interface was studied in a range of temperatures of interest for the desorption of hydrogen. We determined the diffusivity of atomic hydrogen as a function of the temperature, and give an estimate of the desorption temperature.
Veena Tikare, Graeme E. Murch, Frédéric Soisson and Jeung Ku Kang
S. Giusepponi et al., "Hydrogen Storage in MgH2 Matrices: An Ab-Initio Study of Mg-MgH2 Interface ", Solid State Phenomena, Vol. 139, pp. 23-28, 2008