期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 117, 期 4, 页码 1539-1547出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp308929a
关键词
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资金
- Nanostructures for Electrical Energy Storage (NEES), an Energy Frontier Research Center
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DESC0001160]
- U.S. Deparment of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful to experimental conditions so far, and to emphasize to theorists that the inherently interdisciplinary nature of this subject requires bridging the gap between solid and liquid state perspectives. We consider liquid ethylene carbonate (EC) decomposition on lithium intercalated graphite, lithium metal, oxide-coated graphite, and spinel manganese oxide surfaces. These calculations are put in the context of more widely studied water solid interfaces. Our main themes include kinetically controlled two-electron-induced reactions, the breaking of a previously much neglected chemical bond in EC, and electron tunneling. Future work on modeling batteries at atomic length scales requires capabilities beyond state-of-the-art, which emphasizes that applied battery research can and should drive fundamental science development.
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