The remarkable ability of magnesium to store significant quantities of hydrogen, in the form (MgH2), has fostered intense research efforts in the last years in view of its future applications where light and safe hydrogen-storage media are needed. However, further research is needed since Mg has a high operation temperature and slow absorption kinetics that prevent for the moment the use in practical applications. To improve and optimize the performances of this material a detailed knowledge of the hydrogen diffusion mechanism at the atomic level is needed. Experiments can only provide indirect evidences of the atomic rearrangement during the desorption process. For these reasons a detailed computational study of M gH2 is invoked to characterize the dynamics of hydrogen during desorption. Further insights are gained by characterizing the M g- MgH2 interface which is supposed to play a major role in the hydrogen diffusion during absorption and desorption cycles. By means of accurate ab initio molecular dynamics simulations based on the density-functional theory with norm-conserving pseudopotentials and plane-wave expansion (CPMD code) an interface is designed and studied. Extensive electronic structure calculations are used to characterize the equilibrium properties and the behavior of the surfaces in terms of total energy considerations and atomic diffusion.

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