Kim, Ji-Su Yang, Jin-Hoon Kim, Byung-Kook Kim, Yeong-Cheol 2024-01-20T07:00:21Z 2024-01-20T07:00:21Z 2021-08-31 2015-07 0167-2738 https://pubs.kist.re.kr/handle/201004/125318 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. We find that the surface impedes the proton conduction by six orders of magnitude more than bulk at 900 K. (C) 2015 Elsevier B.V. All rights reserved. English ELSEVIER SCIENCE BV GRAIN-BOUNDARY CONDUCTIVITY TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD BARIUM ZIRCONATE SPACE-CHARGE BASIS-SET OXIDES METALS Proton conduction at BaO-terminated (001) BaZrO3 surface using density functional theory Article 10.1016/j.ssi.2015.03.021 1 SOLID STATE IONICS, v.275, pp.19 - 22 SOLID STATE IONICS 275 19 22 scie scopus 000355372700005 2-s2.0-84937758323 Chemistry, Physical Physics, Condensed Matter Chemistry Physics Article; Proceedings Paper GRAIN-BOUNDARY CONDUCTIVITY TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD BARIUM ZIRCONATE SPACE-CHARGE BASIS-SET OXIDES METALS Proton conduction Computer simulation Surface Space charge layer Structural disorder