“…32,33 The reaction ͑VH 2 → V+2H͒ was reported to occur at 35 C with an activation barrier of 0.04 eV for the diffusion of atomic H from free V surface. 34 Subsequently, the atomic H transfers to Mg atoms, forming MgH 2 around the V site and, thus, V can be regarded as an "atomic hydrogen pump," which facilitates the adsorption of atomic H. While our results presented herein shed light on the nature of the initial surface adsorption of hydrogen onto V sites in the Mg surface, they do not provide a full rationalization of the experimentally observed catalytic role of V for hydrogen sorption into ball milled Mg nanocomposite materials. In order to probe for possible low-energy diffusion pathways that might provide a more complete theoretical explanation of the catalytic role, further studies on H diffusion away from the V site will be required.…”