Towards first principles-based identification of ternary alloys for hydrogen purification membranes

Using dense films of metal alloys offers a useful path towards fabricating membranes for hydrogen purification that simultaneously exhibit high H2 fluxes and are chemically robust. Experimental identification of ternary alloys with these properties has been limited by the large resources needed to test multiple materials. We have considered whether first principles calculations could be used to screen ternary alloys in the absence of experimental data by examining methods that could allow these calculations to be applied to large numbers of materials. In particular, we have used models based on density functional theory (DFT) calculations to examine a class of ternary metal alloys made up of Pd, Cu and a third additive metal as H2 membranes. Our calculations suggest additive metals that yield ternary alloys that retain the favorable surface chemistry of CuPd binary alloys but are predicted to yield higher H2 fluxes than the corresponding binary membranes. Our results also point to future directions for the development of first principles calculations in screening ternary alloys for H2 purification.