First-principles screening of PdCuAg ternary alloys as H2 purification membranes

► Density Functional Theory methods have been used to screen ternary PdCuAg films as membranes for hydrogen purification. ► The work provides the first detailed description of hydrogen permeability as a function of composition for ternary alloys. ► Hydrogen permeability through PdCuAg alloys is influenced more strongly by solubility than by diffusion.