Роль электронных состояний в процессе распространения возмущений водородной подсистемы в системе палладий-водород

Abstract

An ab initio study of reaction of electronic hybridised metal-hydrogen states in the Pd-H system on the local impact modeled by shifting the hydrogen atom from the octahedral site was conducted. The forces and charge transfer on displaced and nearest atoms were calculated. It was shown that during the displacement of a H atom considerable redistribution of charge transfer appears on non-displaced H atoms which causes the excitation of hydrogen subsystem. Convergence of hydrogen and palladium atoms leads to an increase in the covalency of their bonding, which leads to a rearrangement of the dx2-y2 states of palladium. In this case, the degree of s-dx2-y2-hybridisation between the palladium atom and the non-displaced hydrogen atoms decreases, resulting in a weakening of the bond between them. The change in bond strength leads to the appearance of forces on the non-displaced hydrogen atoms and the propagation of excitation within the hydrogen subsystem