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Yongseon Kim, Jaehyuk Lim and Shinhoo Kang Investigation on the dissolution of Mn ions from LiMn2O4 cathode in the application of lithium ion batteries: First principle molecular orbital method International Journal of Quantum Chemistry 113

Version of Record online: 4 SEP 2012 | DOI: 10.1002/qua.24314

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The dissolution phenomenon of Mn ions in LiMn2O4 cathode material for lithium ion batteries is investigated by a first principle calculation using the discrete variational X? molecular orbital method. Increasing the covalent character of Mn-O bond is found to be the key factor to minimize the dissolution of Mn ions, along with inducing Mn ions at high oxidation state with proper selection of doping elements.

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