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

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 40期

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

页码：14614 / 14618

页数：5

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