Theoretical analysis for proton conductivity at S3 tilt grain boundary of barium cerate
- Theoretical analysis for proton conductivity at S3 tilt grain boundary of barium cerate
- 양진훈; 김병국; 김영철
- Barium cerate; Grain boundary; Proton conductivity; Density functional theory
- Issue Date
- Journal of nanoscience and nanotechnology
- VOL 15, NO 11, 8584-8588
- 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.
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