One undesirable phenomenon in lithium-ion batteries (LIBs) is the formation of the solid electrolyte interphase (SEI) layer due to solvent reduction, which degrades battery performance and reduces its lifespan. Selecting a suitable solvent that slows SEI layer formation is crucial. Here, ethylene carbonate (EC), fluoroethylene car­bonate (FEC), acetonitrile (AN), ethyl methyl carbonate (EMC), and diethyl carbonate (DEC) are selected as solvents. 5-methyl-1,3-dioxolane-4-one (LA-H,H) is introduced as a new bio-solvent. Reaction rate constants of solvents and reduction potential are calculated using Rice–Ramsperger–Kassel–Marcus steady–state approxi­mation (RRKM-SSA) method. HOMO-LUMO energy gap and heat released because of the reduction reaction of each solvent are calculated. Reaction rate constants are as: FEC (2.73 × 105) < LA-H,H (5.65 × 108) < EC(1.17 × 1013) < AN (8.13 × 1013) < EMC (5.07 × 1018) < DEC (1.55 × 1021), which predicts the lowest SEI layer formation thickness by FEC and LA-H,H. For the reduction potential, solvents are categorised as: LA-H,H (0.96 V) > EMC and DEC (0.94 V) > FEC (0.84 V) > AN (0.52 V) > EC (0.47 V). This arrangement holds for LUMO energy level. Heat released by the reduction of LA-H,H is less than EC, FEC, EMC, and DEC. Finally, LA-H,H is proposed as a favorable LIBs solvent.

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