Effect of Volume Variation on Energy Barrier for Proton Conduction in BaZrO3
- Effect of Volume Variation on Energy Barrier for Proton Conduction in BaZrO3
- 정용찬; 김대희; 김병국; 김영철
- Proton conductor; BaZrO3; Energy barrier; Volume variation; First principles study
- Issue Date
- 한국세라믹학회지; Journal of the Korean Ceramic Society
- VOL 47, NO 5, 474-478
- We studied the energy barrier for proton conduction with volume variation in BaZrO3 using a first principles study to investigate
an optimum volume for the proton conduction. The volume increase of BaZrO3 was expected to decrease the energy barrier for proton
rotation and to increase that for proton transfer, and these trends could be extrapolated when the volume was decreased. However, the
energy barriers for the proton transfer with the volume decrease were increased, while all the other energy barriers varied as expected.
We could explain this unexpected behavior by the bent Zr–O–Zr structure, when the volume was decreased.
- 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.