Fig. 3: Theoretical analysis and experimental characterization of the solvation structures and electrochemical stability of different electrolytes.
From: Reconstruction of zinc-metal battery solvation structures operating from −50 ~ +100 °C
a Binding energy of Zn2+ and BF4− with species including H2O, glycerol, boric acid, and PAM based on the B3LYP/6-311 + +g(d,p) level DFT calculations. b Cationic radial distribution function g(r) and coordination number n(r) different ligands. c The ESP distribution of cationic solvation structures based on the B97-3c level DFT calculations. d The n(r) of F of BF4− to the H of the H2O in the ZGBCP and AE electrolytes. e distribution of anions with different solvation configurations. f Activation energy Ea based on the fitting of ln Rct−1 versus 1000/T Arrhenius curves. g Transfer number test of the Zn2+ (tZn2+). h LSV curves of different electrolytes.
