Features of hydrogen interaction in the Pd-based alloys with 3d transition metals

The effect of an alloying metal and its magnetic state on the hydrogen absorption energy has been investigated in the Pd-based alloys Pd₃Me with 3d transition metals (Me = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) using calculations from first principles. The full-potential and linearly augmented plane wave (FP LAPW) method has been used in the local density approximation (LDA) for the exchange-correlation potential in the framework of the density functional theory (DFT). It has been found that the hydrogen solubility in an alloy increases if the centers of mass of s and d metal bands and s hydrogen band shift strongly toward the Fermi level. The changes in properties of hydrogen absorption as a function of its position in a crystal lattice structure and magnetic state of an alloy have been analyzed.