In this work, we investigate the interaction of four common electrolyte molecules with the pristine Li (001) anode surface. The adsorption behavior and the subsequent degradation reaction pathways are modeled using NEB calculations. According to the calculations, the solvent molecules (EC and PC) adsorb more strongly to the (001) surface compared to the additive molecules (VC and FEC). Two distinct C-O bond dissociation pathways, i.e.