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We explore the potential application of boron-based clusters as high-performance electrolytes in lithium-ion batteries using first-principles density functional theory. We use small and halogen-free ligands (such as CN, BO, NH2, NO2, and CH3) to replace H in closo-boron cages with different sizes to investigate the ligand and size effects. According to their geometric and electronic stability, Li+ dissociation energy in the lithium salt form, and electrochemical stabilities, we screen nine candidate electrolyte anions potentially overcom
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