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

 

作者: Brett Ammundsen,   M.Saiful Islam,   DeborahJ. Jones,   Jacques Rozière,  

 

期刊: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals  （Taylor Available online 1998）
卷期: Volume 311, issue 1  

页码: 109-114

 

ISSN:1058-725X

 

年代: 1998

 

DOI:10.1080/10587259808042374

 

出版商: Taylor & Francis Group

 

关键词: lithium manganate;spinel;lithium insertion;proton insertion;computer modelling

 

数据来源: Taylor

 

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.

 

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