Computer Modelling of Lithium and Proton Intercalation in Spinel Lithium Manganates: Effect of Octahedral Vacancies

被引：2
|
作者：
Ammundsen, Brett [1 ]
Islam, M. Saiful [2 ]
Jones, Deborah J. [1 ]
Roziere, Jacques [1 ]
机构：
[1] Univ Montpellier 2, Lab Agregats Mol & Mat Inorgan ESA CNRS 5072, F-34095 Montpellier 5, France
[2] Univ Surrey, Dept Chem, Guildford GU2 5XH, Surrey, England
来源：
MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION A-MOLECULAR CRYSTALS AND LIQUID CRYSTALS | 1998年 / 311卷
关键词：
lithium manganate; spinel; lithium insertion; proton insertion; computer modelling;
D O I：
10.1080/10587259808042374
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
The effect of octahedral Mn vacancies on lithium and proton intercalation in the spinel structure of lithium manganate is investigated by means of atomistic simulation techniques. Prefered insertion sites and migration pathways for Li ions in the interstitial space of the lattice are calculated. The computations indicate an energetic preference for both Li ions and protons to cluster around the octahedral defects to compensate the local charge.
引用
收藏
页码：109 / 114
页数：6
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