Modification of the atomic and electronic structures of palladium as a result of the hydrogen dissolution

The results of a first-principle study of the features of changes in the atomic and electron structures of palladium as a result of hydrogen dissolution are presented. It is shown that the binding energy of hydrogen in palladium behaves irregularly: with an increase in the hydrogen concentration $x$ = H/Pd up to 0.75, it increases and then decreases, taking negative values at hydrogen concentrations $x$ over 1.5. It was found that, as a result of the dissolution of hydrogen in palladium, charge transfer is observed from Pd atoms to H atoms. The magnitude of this charge transfer increases as palladium becomes saturated by hydrogen.