Fig. 1: Mechanistic studies on this metathesis reaction through theoretical calculation. | Nature Communications

Fig. 1: Mechanistic studies on this metathesis reaction through theoretical calculation.

From: Advancing sulfide solid electrolytes via green Li2S synthesis

Fig. 1: Mechanistic studies on this metathesis reaction through theoretical calculation.

a Comparison between liquid-phase metathesis and solvent-free metathesis reaction. b Impact of ΔGmix on reaction progress. c Electron density surface mapped with molecular electrostatic potential. d HOMO and LUMO of thiourea and LiOH moleculars. e ΔG of the metathesis reactions by DFT calculation. f Illustration of the solvent-free metathesis reaction.

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