Theoretical study of the surface electronic structure and hydrogen adsorption properties in advanced hydrogen storage materials

We present ab initio investigation of the surface electronic structure for several Ti- and Pd-based alloys. Hydrogen adsorption on the low-index clean surfaces and with Pd coating is discussed. The adsorption of atomic hydrogen is found to be preferable on the Ti-terminated B2-TiMe(0 0 1), where Me = Fe, Ni, Pd and on the Ta-terminated PdTa(0 0 1) surface. The Me-bridge geometry is the most stable among four sites considered for adsorption onto TiMe(1 1 0) surface.