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

作者：Han Young Kyu^*; Lee Keonjoon; Kang Sunwoo; Huh Yun Suk; Lee Hochun

来源：Computational Materials Science, 2014, 81: 548-550.

DOI：10.1016/j.commatsci.2013.09.017

• Density functional calculation
• Desolvation
• Electrolyte
• Electron transfer
• Ethylene carbonate
• Lithium-ion battery

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+ %26gt; Co2+ %26gt; 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 %26gt; Co similar to Ni).

• 出版日期2014-1