期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 4, 期 22, 页码 3992-3999出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz401726p
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资金
- National Natural Science Foundation of China [21273084, 21303061]
- Joint Project of the National Natural Science Foundation of China
- Natural Science Foundation of Guangdong [U1134002]
- Natural Science Foundation of Guangdong Province [10351063101000001, S2011040001731]
- key project of Science and Technology in Guangdong Province [2012A010702003]
- Army Research Laboratory [W911NF-12-2-0023]
Sulfone-based electrolytes have attracted a great attention due to their high oxidation stability comparing to conventional carbonates. However, the ab initio calculated oxidation potentials (E.) of isolated sulfones are lower than those for carbonates. To understand this contradiction, the oxidations of three carbonates and eleven sulfones in a presence of anions and other solvent molecules have been investigated by the density functional theory calculations with a polarized continuum model. Importantly, we found that the Eo,, of some of the sulfones show surprisingly high stability toward the presence of anions and another solvent, which is the key factor of high oxidation stability of these electrolytes compared to carbonates. Finally, the way to design new high oxidation stability sulfones by modifying their functional groups is discussed.
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