Dense membranes have potential uses in a variety of applications for hydrogen purification. We have used first principles methods to study several distinct classes of membrane materials. We discuss models of metal membranes where hydrogen transport occurs by diffusion of interstitial species. These models have been used to examine a wide range of intermetallic alloys and amorphous metal alloys as potential membrane materials. We have also developed models of proton-conducting perovskites and have used these models to examine a wide range of potential dopants in these materials. A challenge in developing perovskites for high temperature applications is to find materials with sufficient chemical stability with respect to carbonate formation. Our calculations indicate that a tradeoff relationship exists between proton conductivity and stability.

First principles modeling of hydrogen permeation through intermetallic alloys, amorphous metals, and proton conducting perovskites

245th National Meeting (2013)

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