The leveraging ether C–H bond shielding strategy for antioxidative electrolyte in lithium-ion batteries†

Ether-based electrolytes exhibit low antioxidative properties (<4.2 V), significantly limiting their application in high-voltage cathodes. To address this gap, this study presents the leveraging ether C–H bond shielding (LEBS) strategy, an efficient approach to enhance the antioxidative properties of ether molecules through minimal functionalization. We selected a series of features related to conjugation effects, induction effects, and the molecular structure, using the change in carbon–hydrogen bond dissociation energy as the target value. Among the factors determining the antioxidative properties of ether molecules, the conjugation effect is dominant (89.72%) and negatively correlated with antioxidative properties. Therefore, weakening the stabilizing effect of the conjugation effect on ether carbon radicals is a crucial strategy for enhancing the antioxidative properties. The LEBS strategy categorizes ether molecules into symmetric and asymmetric types and classifies the functional groups on ether molecules to provide theoretical guidance for the modification scheme.