A model was proposed for the hydrogen storage ab/desorption kinetic properties by using kinetic Monte Carlo simulations. The activation energies for various elementary processes were estimated. Thermodynamic quantities of interest were determined by performing ab initio calculations. A study was made of the effect of each elementary mechanism upon diffusion as a function of the density distribution of hydrogen atoms, filling ratios, diffusion time, temperature and pressure. It was shown that all of the elementary mechanisms were needed in order to reproduce an ab/desorption behavior which correlated well with reported experimental results. At high temperatures and pressures, the simulation results indicated that the material exhibited slow kinetics. Kinetic Monte Carlo and Density Functional Study of Hydrogen Diffusion in Magnesium Hydride MgH2. M.Lakhal, M.Bhihi, H.Labrim, A.Benyoussef, S.Naji, A.Belhaj, B.Khalil, M.Abdellaoui, O.Mounkachi, M.Loulidi, A.Lkenz: International Journal of Hydrogen Energy, 2013, 38[20], 8350-6