Fig. 1. DFT calculations of electrolytes. (a) The HOMO and LUMO values of PF⁻₆, DME, VC, GA, Na⁺-PF₆⁻, Na⁺-DME, Na⁺-VC and Na⁺-GA. (b) The adsorption energy of Na⁺ with DME, VC, and GA, and the molecular electrostatic potential (ESP) of the GA additive. (c–f) Molecular dynamics simulations: (c) snapshot and (d) radiation distribution function and coordination number of the electrolyte without the GA additive; (e) snapshot and (f) radiation distribution function and coordination number of the electrolyte with the GA additive.