First-principles molecular dynamics calculations, based upon density functional

theory, were used to study hydrogen-deuterium exchange in bulk and nanoclusters.

The calculations revealed the important role played by catalysts in diffusing the

hydrogen at low temperatures and increasing the diffusion rate. The diffusion

constant of deuterium was determined, and single hydrogen-deuterium exchange in

MgH2 bulk and nanoclusters was demonstrated. The calculated value of the

diffusion coefficient of deuterium in bulk MgH2 was in excellent agreement with

the experimental value.

Hydrogen Diffusion in Bulk and Nanoclusters of MgH2 and the Role of Catalysts

on the Basis of Ab Initio Molecular Dynamics. M.Ramzan, T.Hussain, R.Ahuja :

Applied Physics Letters, 2009, 94[22], 221910