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Desolvation and decomposition of metal (Mn, Co and Ni)-ethylene carbonate complexes: Relevance to battery performance
- Issue Date
- Jan-2014
- Publisher
- ELSEVIER
- Keywords
- Density functional calculation; Desolvation; Electrolyte; Electron transfer; Ethylene carbonate; Lithium-ion battery
- Citation
- COMPUTATIONAL MATERIALS SCIENCE, v.81, pp 548 - 550
- Pages
- 3
- Indexed
- SCI
SCIE
SCOPUS
- Journal Title
- COMPUTATIONAL MATERIALS SCIENCE
- Volume
- 81
- Start Page
- 548
- End Page
- 550
- ISSN
- 0927-0256
1879-0801
- Abstract
- 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 similar to Ni). (C) 2013 Elsevier B.V. All rights reserved.
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Related Researcher
- Han, Young Kyu
- College of Engineering (Department of Energy and Materials Engineering)