Fig. 2: Characterizations and AIMD simulations of different electrolyte solutions. | Nature Communications

Fig. 2: Characterizations and AIMD simulations of different electrolyte solutions.

From: Cation-self-shielding strategy promises high-voltage all-Prussian-blue-based aqueous K-ion batteries

Fig. 2: Characterizations and AIMD simulations of different electrolyte solutions.The alternative text for this image may have been generated using AI.

a17O and 1H NMR spectra of H2O in different aqueous solutions. b Raman spectra for different aqueous solutions with shadowed areas representing different peaks. 3D snapshots of the 21KOTF (c) and 21KOTF-1DHA (e) electrolytes from AIMD simulations. The RDFs and coordination numbers of K with O-atom from H2O, OTF−, or DHA in the 21KOTF (d) and 21KOTF-1DHA (f) electrolytes from AIMD simulations (300 K); the insets in (d, f) are the binding energies (Eb) of K+-H2O and K+-DHA, respectively. Similar AIMD simulation results were also obtained at 500 K (Supplementary Fig. 25).

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