Proton conduction at BaO-terminated (001) BaZrO3 surface using density functional theory

Title
Proton conduction at BaO-terminated (001) BaZrO3 surface using density functional theory
Authors
김지수양진훈김병국김영철
Keywords
Proton conduction; Computer simulation; Surface; Space charge layer; Structural disorder
Issue Date
2015-07
Publisher
Solid state ionics
Citation
VOL 275, 19-22
Abstract
We studied proton conduction at a BaO-terminated (001) BaZrO3 surface by using density functional theory. In order to evaluate the proton conductivity at the surface, the space charge layer and structural disorder models were introduced. In the BaO-terminated (001) BaZrO3 surface, a positively-charged proton and an oxygen vacancy were segregated at the surface layer with segregation energies of−0.96 and −0.42 eV, respectively; this results in the generation of the Schottky barrier height. The migration energy barrier of the proton at the surface was 1.03 eV, and was converted to the proton mobility at the surface. Based on the concentration and mobility of the proton, its conductivity at the surface was evaluated. Wefind that the surface impedes the proton conduction by six orders of magnitude more than bulk at 900 K.
URI
http://pubs.kist.re.kr/handle/201004/50686
ISSN
01672738
Appears in Collections:
KIST Publication > Article
Files in This Item:
There are no files associated with this item.
Export
RIS (EndNote)
XLS (Excel)
XML


qrcode

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

BROWSE