Computational screening of alloying elements for the development of sustainable V-based hydrogen separation membranes

•A computational approach to design sustainable V-based hydrogen separation membranes.•Alloying elements to inhibit inter-diffusion between V and Pd layers are derived.•Effects of various elements are discussed from the view point of a diffusion barrier.•The result can be a theoretical base to guide future experiments.

sFirst-principles calculations are performed to derive promising alloying elements which inhibit inter-diffusion between vanadium and palladium-coating layers in vanadium-based hydrogen separation membranes. Paying attention to the inhibition of inter-diffusion by the grain boundary segregation of impurities, several physical features of various solute elements, grain boundary segregation, grain boundary embrittlement and solute–solute binding tendencies, are evaluated to construct a large database. Several alloying elements and their combinations similar to or even better than a previously reported yttrium are suggested for future experimental works by comprehensively analyzing these physical features.