Effect of Volume Variation on Energy Barrier for Proton Conduction in BaZrO3

Title
Effect of Volume Variation on Energy Barrier for Proton Conduction in BaZrO3
Authors
정용찬김대희김병국김영철
Keywords
Proton conductor; BaZrO3; Energy barrier; Volume variation; First principles study
Issue Date
2010-10
Publisher
한국세라믹학회지; Journal of the Korean Ceramic Society
Citation
VOL 47, NO 5, 474-478
Abstract
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.
URI
http://pubs.kist.re.kr/handle/201004/38553
ISSN
1229-7801
Appears in Collections:
KIST Publication > Article
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