Detailed first-principles models of hydrogen permeation through PdCu-based ternary alloys

✍ Scribed by Lymarie Semidey-Flecha; Chen Ling; David S. Sholl

• Book ID: 104056111
• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 438 KB
• Volume: 362
• Category: Article
• ISSN: 0376-7388
• DOI: 10.1016/j.memsci.2010.06.063

✦ Synopsis

First-principles calculations offer a useful complement to experiments by characterizing hydrogen permeance through dense metal membranes. We report calculations that combine quantum chemistry calculations and cluster expansion methods to describe the solubility, diffusivity, and permeation of interstitial H in fcc Pd-based binary and PdCu-based ternary alloys. Specifically, we examine Pd 96 M 4 and Pd 70 Cu 26 M 4 where M = Ag, Au, Pt, Rh, Cu, Pd, and Ni. We analyze Pd-based binary alloys to demonstrate the capability of the cluster expansion approach, which we then extended to the PdCu-based ternary alloys. Our results make predictions about the properties of these alloys as membranes at moderate hydrogen pressures over the temperature range 600 ≤ T ≤ 1200 K.