Fig. 6: Characterization of electrochemical reversibility and reaction mechanism.

Charge and discharge profiles of 0.1 M AB electrolyte over time at the current density of 0.05 mA cm−2 (a) and corresponding UV–vis spectra recorded at different charge and discharge state (b). c 1H, 13C, and 7Li NMR spectra of 0.1 M AB electrolyte measured at various selected charge and discharge cycles. d Optimized structure and calculated energy levels of AB, AB-LiTFSI, and Li2AB obtained from DFT simulations. e Comparison between the discharge voltage curve after the voltage evolution and predicted voltages of AB in different coordination configurations.