期刊
COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷 1031, 期 -, 页码 64-68出版社
ELSEVIER
DOI: 10.1016/j.comptc.2014.01.014
关键词
Lithium-ion battery; Battery electrolyte; Electrolyte additive; Binding affinity; Density functional calculation
资金
- National Research Foundation of Korea
- Korean Government (MEST) [NRF-2010-C1AAA001-0029018]
- KISTI [KSC-2012-C2-091]
- Industrial Strategic Technology Development Program [10041589]
- IT RD program [10041856]
- Ministry of Trade, Industry and Energy
- Energy Efficiency & Resources Core Technology Program of the KETEP
- Ministry of Trade, Industry Energy [20132020000260, 20132020000340]
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. (C) 2014 Elsevier B.V. All rights reserved.
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