Substitutional impurities influence on hydrogen sorption properties of titanium and zirconium

Abstract

The influence of substitutional impurities on the hydrogen absorption energy in Ti and Zr is investigated by the projector augmented wave method within the density functional theory. Obtained results demonstrate that simple metal atoms are repulsive to H, whereas transition metal atoms attract H and provide traps for H. The relationship between the interaction energy, the lattice distortion and the electronic structure of metals is analyzed.