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

doi:10.1016/j.memsci.2015.09.050

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

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Ko, Won-Seok
Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Department of Materials Science and Engineering, Pohang University of Science and Technology (POSTECH), Pohang, South Korea;

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Citation

Ko, W.-S., Shim, J.-H., Jung, W.-S., & Lee, B.-J. (2016). Computational screening of alloying elements for the development of sustainable V-based hydrogen separation membranes. Journal of Membrane Science, 497, 270-281. doi:10.1016/j.memsci.2015.09.050.

Cite as: https://hdl.handle.net/21.11116/0000-0001-B996-5

Abstract

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. © 2015 Elsevier B.V.