Phase Stability of Li-Mn-O Oxides as Cathode Materials for Li-ion Batteries: Insights from ab initio Calculations

dc.contributor.authorLongo, R. C.en_US
dc.contributor.authorKong, F. T.en_US
dc.contributor.authorKC, Santoshen_US
dc.contributor.authorPark, M. S.en_US
dc.contributor.authorYoon, J.en_US
dc.contributor.authorYeon, D-Hen_US
dc.contributor.authorPark, J-Hen_US
dc.contributor.authorDoo, S-Gen_US
dc.contributor.authorCho, Kyeongjaeen_US
dc.descriptionIncludes supplementary material.en_US
dc.description.abstractIn this work, we present a density-functional theory (DFT) investigation of the phase stability, electrochemical stability and phase transformation mechanisms of the layered and over-lithiated Mn oxides. This study includes the thermodynamic stability of Li and oxygen vacancies, to examine the electrochemical activation mechanisms of these cathode materials. The DFT calculations provide phase diagrams of the Li-Mn-O system in both physical and chemical potential spaces, including the crystals containing vacancies as independent phases. The results show the ranges of electrochemical activity for both layered LiMnO₂ and over-lithiated Li₂MnO₃. By using a thermodynamic model analysis, we found that the required temperature for oxygen evolution and Li vacancy formation is too high to be compatible with any practical synthesis temperature. Using solid-state transition calculations, we have identified the key steps in the phase transition mechanism of the layered LiMnO₂ into the spinel phase. The calculated effects of pH on the Li-Mn-O phase stability elucidated the mechanism of Mn² formation from the spinel phase under acidic conditions.;en_US
dc.identifier.citationLongo, R. C., F. T. Kong, Santosh Kc, M. S. Park, et al. 2014. "Phase stability of Li-Mn-O oxides as cathode materials for Li-ion batteries: insights from ab initio calculations." Physical Chemistry Chemical Physics 16(23): 11208-11227.en_US
dc.publisherRoyal Society of Chemistryen_US
dc.rights©2014 The Owner Societiesen_US
dc.source.journalPhysical Chemistry Chemical Physicsen_US
dc.subjectPhase diagramsen_US
dc.subjectLithium Manganese Dioxide (LiMnO₂)en_US
dc.subjectSpinel phasesen_US
dc.titlePhase Stability of Li-Mn-O Oxides as Cathode Materials for Li-ion Batteries: Insights from ab initio Calculationsen_US


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