Materials modeling methods, such as density functional theory (DFT) and molecular dynamics (MD) simulations, complement experiments and reveal molecular level insights into the structure and degradation mechanism of electrolytes at the electrode surface. Several recent studies have utilized ab initio MD (AIMD) simulations to study spontaneous decomposition mechanism of electrolytes at the Li metal anode surface and understand the early stages of SEI formation. AIMD simulations have also been performed to study the effect of chemical nature and the concentration of salt on the distribution of the decomposition products during early stages of SEI formation. For instance, in Li-S batteries with polysulfide electrolytes, the authors found that the LiTFSI salt undergoes partial decomposition whereas LiFSI salt shows more complete decomposition leading to the formation of LiF as the primary SEI component. Similarly, Kamphaus et. al studied the effect of nanometer thick passivation layers of Li 2 O, Li 2 CO 3 and LiOH on the reactivity of Li metal anode using a combination of AIMD and surface XPS measurements. They observed that the degree of electrolyte decomposition is significantly reduced in the presence of the surface passivation layer compared to pristine Li metal surface, which is attributed to reduction in electronic charge transfer from the electrode surface to the electrolyte molecules in the presence of the inorganic passivation layer. Camacho-Feroro et.al. studied the effect of charged interfaces on the decomposition of solvent and salt molecules at the Li metal anode surface using AIMD simulations. The authors elucidated the electrolyte decomposition mechanism in detail and concluded that the extent of salt decomposition is higher when the surface of the anode is charged. Additionally, DFT calculations have been carried out to study the adsorption and decomposition mechanisms of a single solvent molecule at a Li surface. There, the authors compared the reactivity of 2 cyclic (EC and PC) and 2 linear (DMC and DEC) carbonate solvent molecules. Recently, Fasulo et.al.