Ab-initio Simulation of Adsorption of Atomic Hydrogen onVanadium (100)

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.

Keywords:

Adsorption , Vanadium , Ab-initio simulation