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

作者：Semidey Flecha Lymarie; Ling Chen; Sholl David S^*

来源：Journal of Membrane Science, 2010, 362(1-2): 384-392.

DOI：10.1016/j.memsci.2010.06.063

• Hydrogen
• Metal membranes
• First-principles calculations

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

• 出版日期2010-10-15