Density functional theory study of formation and diffusion of hydrogen, deuterium, and tritium in Pd-V intermetallic compounds

Abstract

Permeation of hydrogen isotopes in palladium/vanadium bimetallic membranes is known to deteriorate over time because of Pd-V interdiffusion. Intermetallic compounds may form in the interdiffusion region. Density functional theory is employed to study how Pd-V compounds may affect the permeation. Three compounds Pd8V, α-Pd2V, and PdV4 are explored in this study. Formation and migration energies of hydrogen, deuterium, and tritium are calculated and subsequently compared to the data in pure Pd and V metals. The calculations show that both the formation and migration energies in the compounds are higher than in the pure metals. Thus, the permeation of these isotopes in the compounds is lower than in the pure metals. In addition, the least permeable compound is the one near the middle of the composition range, i.e. the α-Pd2V. The results provide atomistic insight for the permeation reduction in Pd/V membranes as interdiffusion progresses.