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Computational screening of alloying elements for the development of sustainable V-based hydrogen separation membranes
- Ko, Won-Seok, Shim, Jae-Hyeok, Jung, Woo-Sang, Lee, Byeong-Joo
- Journal of membrane science 2016 v.497 pp. 270-281
- artificial membranes, databases, hydrogen, screening, solutes, sustainable development, vanadium, yttrium
- First-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.