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 journalArticle

11 Citations (Scopus)

Abstract

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
Volume39
Issue number23
DOIs
Publication statusPublished - 2014 Aug 4

Fingerprint

Interdiffusion (solids)
Grain boundaries
grain boundaries
membranes
Membranes
Hydrogen
hydrogen
Vanadium
Degradation
Diffusion barriers
vanadium
Yttrium
Palladium
Sustainable development
surface stability
degradation
Impurities
Coatings
yttrium
palladium

ASJC Scopus subject areas

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

Cite this

Design of sustainable V-based hydrogen separation membranes based on grain boundary segregation. / Ko, Won Seok; Oh, Ju Young; Shim, Jae Hyeok; Suh, Jin Yoo; Yoon, Wooyoung; Lee, Byeong Joo.

In: International Journal of Hydrogen Energy, Vol. 39, No. 23, 04.08.2014, p. 12031-12044.

Research output: Contribution to journalArticle

Ko, Won Seok ; Oh, Ju Young ; Shim, Jae Hyeok ; Suh, Jin Yoo ; Yoon, Wooyoung ; Lee, Byeong Joo. / Design of sustainable V-based hydrogen separation membranes based on grain boundary segregation. In: International Journal of Hydrogen Energy. 2014 ; Vol. 39, No. 23. pp. 12031-12044.
@article{70057b80e114421a8e48eade31324b11,
title = "Design of sustainable V-based hydrogen separation membranes based on grain boundary segregation",
abstract = "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.",
keywords = "Atomistic simulations, Grain boundary segregation, Hydrogen separation membranes, Inter-diffusion, Vanadium alloy",
author = "Ko, {Won Seok} and Oh, {Ju Young} and Shim, {Jae Hyeok} and Suh, {Jin Yoo} and Wooyoung Yoon and Lee, {Byeong Joo}",
year = "2014",
month = "8",
day = "4",
doi = "10.1016/j.ijhydene.2014.06.023",
language = "English",
volume = "39",
pages = "12031--12044",
journal = "International Journal of Hydrogen Energy",
issn = "0360-3199",
publisher = "Elsevier Limited",
number = "23",

}

TY - JOUR

T1 - Design of sustainable V-based hydrogen separation membranes based on grain boundary segregation

AU - Ko, Won Seok

AU - Oh, Ju Young

AU - Shim, Jae Hyeok

AU - Suh, Jin Yoo

AU - Yoon, Wooyoung

AU - Lee, Byeong Joo

PY - 2014/8/4

Y1 - 2014/8/4

N2 - 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.

AB - 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.

KW - Atomistic simulations

KW - Grain boundary segregation

KW - Hydrogen separation membranes

KW - Inter-diffusion

KW - Vanadium alloy

UR - http://www.scopus.com/inward/record.url?scp=84904726426&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84904726426&partnerID=8YFLogxK

U2 - 10.1016/j.ijhydene.2014.06.023

DO - 10.1016/j.ijhydene.2014.06.023

M3 - Article

AN - SCOPUS:84904726426

VL - 39

SP - 12031

EP - 12044

JO - International Journal of Hydrogen Energy

JF - International Journal of Hydrogen Energy

SN - 0360-3199

IS - 23

ER -