Computational screening of solid electrolyte interphase forming additives in lithium-ion batteries

Computational screening is the cornerstone of in silico material discovery, as computational evaluation is faster and much less expensive than experimental trial-and-error testing. Calculations were made of the highest-occupied and lowest-unoccupied molecular orbitals and binding energy with a Li⁺(ethylene carbonate) ion for 33 organic molecules, which are electrolyte additives for solid electrolyte interphase (SEI) formation in lithium-ion batteries. This work supports the utility of Li⁺ binding affinity values calculated from a more simple Li⁺(additive) model. We suggest five promising SEI-forming additives with high anodic stability comparable to fluoropropane sultone on the basis of our calculations.