COMPUTATIONAL STUDIES OF PROTONS IN PEROVSKITE-STRUCTURED OXIDES

被引:95
作者
CHERRY, M
ISLAM, MS
GALE, JD
CATLOW, CRA
机构
[1] UNIV SURREY, DEPT CHEM, GUILDFORD GU2 5XH, SURREY, ENGLAND
[2] UCL ROYAL INST GREAT BRITAIN, DAVY FARADAY LABS, LONDON W1X 4BS, ENGLAND
[3] UNIV LONDON IMPERIAL COLL SCI & TECHNOL, DEPT CHEM, LONDON SW7 2AY, ENGLAND
关键词
D O I
10.1021/j100040a007
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Atomistic simulation methods are used to calculate the energy required to incorporate protons into perovskite-structured oxides and to examine possible orientations of the hydroxyl group in the structure. The mechanism and energetics of proton migration in these materials are investigated by ab initio quantum mechanical cluster calculations. In particular, we calculate the energy barrier to proton transfer between two adjacent oxygen ions. We also discuss the effects of charge redistribution and lattice relaxation during proton transfer.
引用
收藏
页码:14614 / 14618
页数:5
相关论文
共 43 条
[1]   COMPUTER-SIMULATION STUDIES OF STRONTIUM-TITANATE [J].
AKHTAR, MJ ;
AKHTAR, ZUN ;
JACKSON, RA ;
CATLOW, CRA .
JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1995, 78 (02) :421-428
[2]   MOLECULAR-INTERACTIONS IN SOLID-STATE AND QUANTUM-CHEMISTRY - A MODEL PROBLEM, THE PROTON-TRANSFER IN ZEOLITES [J].
ALLAVENA, M ;
KASSAB, E .
SOLID STATE IONICS, 1993, 61 (1-3) :33-39
[3]  
AMOS RD, 1992, CADPAC V 5 1 CAMBRID
[4]   TRANSPORT-PROPERTIES AND CONDUCTION MECHANISM IN HIGH-TEMPERATURE PROTONIC CONDUCTORS [J].
BONANOS, N .
SOLID STATE IONICS, 1992, 53 :967-974
[5]   INFRARED DEFECT ABSORPTION IN STRONTIUM-TITANATE [J].
BREBNER, JL ;
JANDL, S ;
LEPINE, Y .
PHYSICAL REVIEW B, 1981, 23 (08) :3816-3822
[6]   SELF-CONSISTENT INTERATOMIC POTENTIALS FOR THE SIMULATION OF BINARY AND TERNARY OXIDES [J].
BUSH, TS ;
GALE, JD ;
CATLOW, CRA ;
BATTLE, PD .
JOURNAL OF MATERIALS CHEMISTRY, 1994, 4 (06) :831-837
[7]   OXYGEN INCORPORATION IN ALKALINE-EARTH FLUORIDES [J].
CATLOW, CRA .
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1977, 38 (10) :1131-1136
[8]   CAN THE MECHANISMS OF ION-TRANSPORT IN SSIS BE DETERMINED BY COMPUTER MODELING [J].
CATLOW, CRA .
SOLID STATE IONICS, 1992, 53 :955-963
[9]  
CATLOW CRA, SOLID STATE CHEM TEC, pCH7
[10]   OXYGEN-ION MIGRATION IN PEROVSKITE-TYPE OXIDES [J].
CHERRY, M ;
ISLAM, MS ;
CATLOW, CRA .
JOURNAL OF SOLID STATE CHEMISTRY, 1995, 118 (01) :125-132