Desolvation and decomposition of metal (Mn, Co and Ni)–ethylene carbonate complexes: Relevance to battery performance

Dissolved metal ions (Mn2+, Co2+, and Ni2+) present in the electrolyte are known to deteriorate the performance of the lithium-ion batteries (LIBs). In this study, ethylene carbonate (EC)-solvated M2+ and M (where M = Mn, Co, and Ni) species are examined by first-principles calculations in order to understand the detrimental impact of metal ions on LIB performance. Our calculations indicate that (1) the Mn2+ ion is the most easily desolvated (Mn2+ > Co2+ > Ni2+) and deposited at the anode surface; and (2) the Mn element more readily causes a cathodic decomposition of EC via metal-to-solvent electron transfer (Mn > Co ∼ Ni).