Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li<sub>1−x</sub>Mn<sub>2</sub>O<sub>4</sub>spinel (0.000 <<i>x</i>< 0.375): a DFT+<i>U</i>-D3 study
Brian Ramogayana, David Santos‐Carballal, Pablo A. Aparicio, Matthew G. Quesne, Khomotso P. Maenetja, Phuti Ngoepe, Nora H. de Leeuw
Abstract
Surface reactivity of LiMn<sub>2</sub>O<sub>4</sub>spinel cathode material towards ethylene carbonate (EC) electrolyte solvent using density functional theory (DFT).
Topics & Concepts
ManganeseSpinelCarbonateAdsorptionManganese oxideLithium (medication)Inorganic chemistryLithium carbonateLithium oxideOxideMaterials scienceChemistryMineralogyMetallurgyPhysical chemistryLithium vanadium phosphate batteryIonElectrochemistryMedicineElectrodeIonic bondingOrganic chemistryEndocrinologyAdvancements in Battery MaterialsAdvanced Battery Materials and TechnologiesExtraction and Separation Processes