期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 102, 期 5, 页码 724-733出版社
WILEY-BLACKWELL
DOI: 10.1002/qua.20466
关键词
dimethyl carbonate; diethyl carbonate; ethyl methyl carbonate; lithium ion battery; density functional theory
We use density functional theory to investigate the interactions of Li+ and aliphatic carbonates such as ethylene carbonate and three linear carbonates (dimethyl, diethyl, and ethyl methyl), and the reductive decomposition mechanisms of these carbonates. On the basis of theoretical results and analyses, some phenomena relevant to the formation of a solid electrolyte interphase layer at the electrode surface of lithium ion batteries are well explained. This study also illustrates that theoretical analyses and calculations are able to provide useful insights into the design of components for modern power systems. (c) 2005 Wiley Periodicals, Inc.
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