Khezry - Department of Chemistry, faculty of science, Islamic Azad University Mehabad Branch, Mehabad, Iran;
Shamsborhani - Department of Chemistry, faculty of science, Islamic Azad University Mehabad Branch, Mehabad, Iran;
Khorshidi - Department of Chemistry, faculty of science, Islamic Azad University Mehabad Branch, Mehabad, Iran;

Inspired by the experimental work of Krenn [1] and to complete our theoreticalstudies of atomic oxygen [2] and carbon [3] adsorption on the V(100) surface, weinvestigated the adsorption behavior of atomic hydrogen on V(100).Both the clean surface as well as the C and O contaminated surface (i.e. C and Owere coadsorbed to H) were considered in our models. In addition, we also studiedthe mechanism of absorption and diffusion of hydrogen into bulk V because of thewell-known property of V of storing hydrogen.

Adsorption, Vanadium, Ab-initio simulation