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

Brett Ammundsen Laboratoire des Agrégats Moléculaires et Matériaux Inorganiques ESA CNRS 5072, Université Montpellier, 2, Place Eugène Bataillon, 34095, Montpellier Cédex 5, France

M. Saiful Islam Department of Chemistry, University of Surrey, Guildford, Surrey, GU2 5XH, UK

Deborah J. Jones Laboratoire des Agrégats Moléculaires et Matériaux Inorganiques ESA CNRS 5072, Université Montpellier, 2, Place Eugène Bataillon, 34095, Montpellier Cédex 5, France

Jacques Rozière Laboratoire des Agrégats Moléculaires et Matériaux Inorganiques ESA CNRS 5072, Université Montpellier, 2, Place Eugène Bataillon, 34095, Montpellier Cédex 5, France

Abstract

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

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

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