Ab-initio Investigations of Surface Electronic Structure and Metal-Hydrogen Interaction in Titanium- and Palladium- Based Alloys

摘要

We report ab initio investigation of the adsorption (absorption) of atomic hydrogen on low-index surfaces, at symmetrical tilt grain boundaries and in the bulk for a series of titanium- and palladium-based alloys. The chemical bonding of hydrogen with transition metals is analyzed with respect to the surface composition and its orientation. The correlations between the absorption energy of hydrogen in bulk palladium alloys with 3d-5d elements and their electronic structure are discussed. A microscopic explanation of the local surface reactivity in the transition metal alloys is given. It was also shown that H atoms induce the weakening of the grain boundary cohesion in investigated materials.