Identifying Metal Alloys with High Hydrogen Permeability Using High Throughput Theory and Experimental Testing

Abstract

Dense metal membranes are one useful approach for purifying H2 from mixed gas streams. A longstanding challenge in the development of metal membranes has been to find film compositions that give high permeability for H2 relative to well-known materials such as elemental Pd. We used first-principles calculations to predict the H2 permeability of all disordered alloys of composition Pd96M4. These calculations not only identify the Pd-based alloys that are already known to have favorable membrane properties but also identify as promising a number of materials that have not been previously examined. We tested our predictions by fabricating and testing PdTm films, which, in agreement with our calculations, were found to have good permeability properties for pure H2.