Journal of The Electrochemical Society · 2011 · 102 citations · 34 references
Natural SciencesMaterials EngineeringMaterials ScienceElectrochemical EngineeringElectrochemistryEnergy MaterialsBattery Cell ChemistryBattery MaterialsCrystal ChemistryCrystal EngineeringElectrochemical CellsElectrode MaterialsAb Initio CalculationsAb Initio SimulationsDischarge CapacityElectrochemical TransportLithium Intercalation CompoundsLithium-ion Battery MaterialsStorage CapacityStructural Stability
We investigated the structural stability and electrochemical properties of LiMnBO 3 in the hexagonal and monoclinic form with ab initio computations and, for the first time, report electrochemical data on monoclinic LiMnBO 3 . In contrast to the negligible Li-storage capacity in the hexagonal LiMnBO 3 , a second cycle discharge capacity of 100 mAh/g was achieved in the monoclinic LiMnBO 3 , with good capacity retention over multiple cycles. Elevated temperature cycling indicates that the capacity of monoclinic LiMnBO 3 is kinetically limited, and further improvement may be expected by addressing the Li ion and/or electron transport limitations.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16