Fig. 3: The interfacial reaction simulations of various electrolytes. | Nature Communications

Fig. 3: The interfacial reaction simulations of various electrolytes.

From: A path towards high lithium-metal electrode coulombic efficiency based on electrolyte interaction motif descriptor

Fig. 3

a The snapshot of DEL structure of LiFSI-2.5TMOS-3.0FB135. b Number density (ρ) profiles of ions and solvent molecules in LiFSI-2.5TMOS-3.0FB135 electrolyte. c The projected density of states (PDOS) plots of FSI− in different electrolytes. d Snapshot revealing the chemical reactions at the Li metal-electrolyte interface in LiFSI-2.5TMOS-3.0FB135 electrolyte. e Snapshots illustrating the time evolution of one FSI− anion in LiFSI-2.5TMOS-3.0FB135 electrolyte. f Evolution of reaction products in LiFSI-2.5TMOS-3.0FB135 electrolyte. g Statistical distribution of SEI species formed in different electrolytes. Color code: green: Li atom, red: O atom, yellow: S atom, purple: N atom, cyan: F atom, blue: Si atom, tan: C atom, white: H atom.

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