First-Principles Models of Facilitating H2 Transport through Metal Films Using Spillover

Abstract

Catalytic materials to dissociate hydrogen molecules play an important role in both the large-scale production of hydrogen from gasification of coal and efficient storage of hydrogen by metal hydrides. We use first-principles calculations together with statistical mechanics methods to systematically investigate hydrogen transport properties through Mo2C-coated vanadium membranes. We evaluate hydrogen fluxes to determine the rate-limiting steps during hydrogen purification with these membranes. The existence of a high desorption resistance explains the non-Sieverts’ behavior observed in previous experiments with these membranes and suggests a general rule to select ideal catalysts to facilitate hydrogen transport through metal films by spillover.