First-principles calculations based upon density functional theory were used to study hydrogen-deuterium exchange in the bulk and in nanoclusters of MgH2. The calculations revealed an important role played by catalysts in diffusing hydrogen at low temperatures and increasing the diffusion rate. The diffusion coefficient of deuterium was determined, and single hydrogen-deuterium exchange in bulk and nanoclusters of MgH2 was confirmed. The calculated value of the diffusion coefficient of deuterium in bulk MgH2 was in excellent agreement with experiment.

Hydrogen Diffusion in Bulk and Nanoclusters of MgH2 and the Role of Catalysts on the Basis of ab initio Molecular Dynamics. Ramzan, M., Hussain, T., Ahuja, R.: Applied Physics Letters, 2009, 94[22], 221910