Computational prediction of durable amorphous metal membranes for H2 purification

Amorphous metals are interesting candidates as membranes for H-2 purification. Identifying materials with high permeability for H-2 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. (C) 2011 Elsevier B.V. All rights reserved.