First-principles calculations were reported that combined quantum chemistry calculations and cluster expansion methods to describe the solubility, diffusivity and permeation of interstitial H in face-centered cubic Pd-based binary and PdCu-based ternary alloys. Specifically, Pd96M4 and Pd70Cu26M4 were examined, where M = Ag, Au, Pt, Rh, Cu, Pd, and Ni. The Pd-based binary alloys were analyzed in order to demonstrate the capability of the cluster expansion approach, which was then extended to the PdCu-based ternary alloys. The results permitted predictions to be made about the properties of these alloys as membranes at moderate hydrogen pressures and at 600 to 1200K.

Detailed First-Principles Models of Hydrogen Permeation Through PdCu-Based Ternary Alloys. L.Semidey-Flecha, C.Ling, D.S.Sholl: Journal of Membrane Science, 2010, 362[1-2], 384-92