Theoretical analysis for proton conductivity at S3 tilt grain boundary of barium cerate

Title
Theoretical analysis for proton conductivity at S3 tilt grain boundary of barium cerate
Authors
양진훈김병국김영철
Keywords
Barium cerate; Grain boundary; Proton conductivity; Density functional theory
Issue Date
2015-11
Publisher
Journal of nanoscience and nanotechnology
Citation
VOL 15, NO 11, 8584-8588
Abstract
We theoretically analyzed proton conductivity at the 3 tilt grain boundary (GB) of barium cerate using density functional theory. Two types of positively charged defects, a proton and an oxygen vacancy, were segregated at the GB with segregation energies in the range of −0.36∼−0.52 and −0.17∼−0.30 eV, respectively. Segregated defects at the GB built up an electrostatic potential of 0.41 V at 600 K. The segregated proton at the GB required energy barriers in the range of 0.66∼0.86 eV in order to migrate across the GB. Based on the electrostatic potential and energy barriers, proton conductivities in bulk, and at the GB of barium cerate, were calculated and compared with experimental values.
URI
http://pubs.kist.re.kr/handle/201004/50689
ISSN
15334880
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