First-Principles Design of Hydrogen Dissociation Catalysts Based on Isoelectronic Metal Solid Solutions.

Abstract

We report an innovative route for designing novel functional alloys based on first-principles calculations, which is an isoelectronic solid solution (ISS) of two metal elements to create new characteristics that are not native to the constituent elements. Neither Rh nor Ag exhibits hydrogen storage properties, whereas the Rh50Ag50 ISS exhibits properties… (More)
DOI: 10.1021/jz500496e

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