Jeong, Yong-Chan Kim, Dae-Hee Kim, Byung-Kook Kim, Yeong-Cheol 2024-01-20T13:34:58Z 2024-01-20T13:34:58Z 2021-09-05 2012-10-15 0167-2738 https://pubs.kist.re.kr/handle/201004/128762 Intra-octahedral proton transfer in bulk orthorhombic perovskite barium cerate was investigated in order to understand the proton transfer mechanism using density functional theory. Since Ce-centered octahedrons tilt in the orthorhombic perovskite structure to accommodate the tensile strain between Ba and O ions, the Ce-O-Ce unit is bent. A proton attached to an O ion can transfer intra-octahedrally to a neighboring O ion in the structure. An energy barrier of 1.06 eV is required as the bent Ce-O-Ce unit is straightened and bent in the opposite direction during proton transfer. When the bent Ce-O-Ce unit rotates without being straightened during proton transfer, a much lower energy barrier of 0.26 eV is required. The energy barrier for proton transfer by rotating the bent Ce-O-Ce unit increases to 0.45 eV, when the proton transfers near a Y ion that is substituted for a Zr ion as a dopant. Therefore, the proton transfers by rotating the bent Ce-O-Ce unit in bulk orthorhombic barium cerate, resulting in better agreement with experimentally measured energy barriers (0.5-0.54 eV). (C) 2012 Elsevier B.V. All rights reserved. English ELSEVIER INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS IONIC-RADII CONDUCTION HYDROGEN ZIRCONATE DEFECT Intra-octahedral proton transfer in bulk orthorhombic perovskite barium cerate Article 10.1016/j.ssi.2012.08.018 1 SOLID STATE IONICS, v.226, pp.71 - 75 SOLID STATE IONICS 226 71 75 scie scopus 000311179900011 2-s2.0-84866717073 Chemistry, Physical Physics, Condensed Matter Chemistry Physics Article INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS IONIC-RADII CONDUCTION HYDROGEN ZIRCONATE DEFECT Barium cerate Proton transfer Orthorhombic perovskite structure Density functional theory