Rapid prediction of hydrogen permeation through amorphous metal membranes: an efficient computational screening approach

Abstract

Efficient purification of hydrogen from high temperature mixed gas streams using dense metal membranes can potentially play a critical role in the large-scale production of hydrogen from gasification of coal or biomaterials. We use first-principles calculations together with statistical methods to systematically predict hydrogen permeability through amorphous ternary Zr–Cu–T films (T = 17 elements) and other selected amorphous materials. These results greatly expand the range of amorphous materials that have been considered as hydrogen purification membranes. More importantly, we demonstrate that relatively simple descriptions of the site binding energies in these amorphous materials can account for the key observations from our detailed first-principles calculations. This outcome significantly reduces the computational effort required in future screening of materials in this application and also places bounds on the ultimate performance of these materials.