(362c) First-Principles Approaches to Screening Multicomponent Metal Alloys for Hydrogen Purification Membranes

Dense metal membranes are a well established technology for purification of hydrogen from mixed gas streams. To improve upon this technology, there is a great need to identify new materials compositions that can enhance hydrogen permeation rates while simultaneously providing a membrane that is robust in the presence of common chemical contaminants. We will describe how first-principles calculations can be used to make quantitative predictions regarding the permeance of ternary Pd-based alloys in the absence of experimental data for these materials. Our calculations focus on the permeation of hydrogen from pure gas streams, since high permeation rates in this situation are a prerequisite for considering the complicated problem of how membranes perform in contaminated environments. The aim of our calculations is to identify additive metals that can be introduced into binary Pd-based alloys that are known to have useful properties in order to increase hydrogen permeation rates relative to the initial binary alloy.