For the NEB optimizations, the exchange-correlation energy was calculated using generalized gradient approximation (GGA) Perdew-Burke-Ernzerhof (PBE) functional with the D3 dispersion correction to account for the van der Waals (vdW) interactions. We used a plane wave basis set with the energy cutoff of 40 Ry and ultrasoft pseudopotentials (USPP). During the benchmarking, the same pseudopotential (USPP) with a higher energy cutoff ( Ry) was used for the rVV10 68,69 functional. For the r2SCAN, 70 PBE0 81 and HSE06 82 single point calculations, optimized norm conserving pseudopotentials (ONCV) were used. The Brillouin zone was sampled using 2×2×1 k-point mesh. To account for the Fock exchange in the hybrid functionals (PBE0 and HSE06), the q-point mesh was also sampled with the same grid size of 2×2×1. The atomic nuclei in the cell were relaxed until all the atomic forces were below 0.001 Ry/Bohr. reported in previous computational studies. Both the CO and CO 2 gas molecules have also been observed in gas monitoring experiments. However, the focus of this work is only to compare the kinetics and thermodynamics of the initial bond dissociation reactions in these electrolyte molecules to assess their relative propensity towards degradation at the electrode surface. Therefore, the complete degradation reaction network of the electrolyte molecules is not modeled in this work. Ce-Oe degradation pathway agrees well with the DFT results reported in the literature. However, the calculated difference between the reaction energies is smaller (0.02 eV) compared to the reported value (0.27 eV) in the literature. The difference could be attributed DFT study. Additionally, the intermediate species can result in the formation of CO or CO 2 gas molecules via subsequent dissociation of another C-O bond. The relative trend in the reaction energies for the two degradation pathways of VC molecule agree well with the recently reported values in the literature. As reported in the literature, we found that the Ce-Oe bond dissociation pathway is thermodynamically more favorable compared to Cc-Oe pathway for the VC molecule. However, our NEB calculations indicate that the activation barrier is higher for the Ce-Oe pathway implying that this pathway is kinetically disfavored.