Design of sustainable V-based hydrogen separation membranes based on grain boundary segregation
- Design of sustainable V-based hydrogen separation membranes based on grain boundary segregation
- 고원석; 오주영; 심재혁; 서진유; 윤우영; 이병주
- Hydrogen separation membranes; Vanadium alloy; Inter-diffusion; Grain boundary segregation; Atomistic simulations; First-principles calculation
- Issue Date
- International journal of hydrogen energy
- VOL 39, NO 23, 12031-12044
- 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.
- Appears in Collections:
- KIST Publication > Article
- Files in This Item:
There are no files associated with this item.
- RIS (EndNote)
- XLS (Excel)
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.