A computational study of ozide ion migration and water incorporation in the cuspidine system, La4(Ti2O8)O2
(0) The cuspidine system, La4(Ti2-xGaxO8-x/2)O2 has recently been shown to display significant oxide ion conductivity at elevated temperatures, with evidence for proton conduction at low temperatures in wet atmospheres. In this paper we present a computer modelling study of the La4 (Ti2O8)O2 (x=0) end-member. In agreement with experimental studies, the most favourable oxide ion vacancy defect is found at the bridging oxygen position (O3). Oxide ion migration is shown to proceed via a cooperative vacancy migration process with a calculated activation energy of 1.51 eV, in very good agreement with experiment. The computational results for water incorporation suggest that oxygen vacancies are required for water incorporation to occur, which also agrees with experiment, and the most favourable position for the proton is the bridging oxygen (O3).
Ozide ion conduction Proton conduction Cuspidine
E.Kendrick M.Russ P.R.Slater
Department of Chemistry, University of Surrey, Guildford, Surrey, GU2 7XH, UK
国际会议
The 16th International Conference on Solid State Ionics(第十六届国际固态离子学会议)
上海
英文
819-822
2007-07-01（万方平台首次上网日期，不代表论文的发表时间）