Computational prediction of durable amorphous metal membranes for H2 purification

Amorphous metals are interesting candidates as membranes for H2 purification. Identifying materials with high permeability for H2 remains a challenge in this field. We apply recently developed methods that combine first principles density functional theory calculations and statistical mechanics to make predictions of the properties of interstitial H in amorphous metals. Our calculations greatly expand the number of amorphous metals which have been considered as membranes, and predict several materials with promising properties.

► DFT calculations used to screen multiple amorphous metals as H2 selective membranes. ► Permeability of amorphous metal membranes is highly dependent on chemical composition. ► Calculations provide quantitative information to guide experimental fabrication of durable membranes.