Design of sustainable V-based hydrogen separation membranes based on grain boundary segregation

Won Seok Ko, Ju Young Oh, Jae Hyeok Shim, Jin Yoo Suh, Wooyoung Yoon, Byeong Joo Lee

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


Inter-diffusion between vanadium and palladium coating layers in vanadium-based hydrogen separation membranes is investigated by using a computational approach based on first-principles calculations and semi-empirical atomistic simulations, paying attention to the surface stability and the prevention of the degradation of hydrogen permeability. It is found that the governing mechanism of the inter-diffusion is the grain boundary diffusion, and therefore a diffusion barrier based on the grain boundary segregation of impurities can be an efficient way to inhibit the inter-diffusion that causes the degradation. An interesting aspect in previous experimental works that showed a good resistance to the inter-diffusion by an addition of a trace amount of yttrium is discussed from the view point of the grain boundary segregation. An experiment that proves the validity of the present alloy design scheme (inhibition of inter-diffusion using grain boundary segregation) is carried out, and a process to maximize the sustainability of the membrane is also proposed.

Original languageEnglish
Pages (from-to)12031-12044
Number of pages14
JournalInternational Journal of Hydrogen Energy
Issue number23
Publication statusPublished - 2014 Aug 4

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Condensed Matter Physics
  • Energy Engineering and Power Technology


Dive into the research topics of 'Design of sustainable V-based hydrogen separation membranes based on grain boundary segregation'. Together they form a unique fingerprint.

Cite this