期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 120, 期 23, 页码 12325-12336出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.6b00891
关键词
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资金
- Deutsche Forschungsgemeinschaft [KI786/8-1, SPP 1708, KI768/12-1]
- Bundesministerium fur Bildung and Forschung (BMBF) within the project IES [03EK3010]
- Barbara Mez-Starck Foundation
- DFG [FOR1376]
- Joint Center of Energy Storage Research (JCESR) an Energy Innovation Hub - U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-05CH11231]
- bwHPC
- bwHPC-C5 project through compute services of the JUSTUS HPC facility at the University of Ulm
- Ministry of Science, Research and the Arts Baden-Wurttemberg
- Germany Research Foundation (DFG)
Electrochemical double-layer capacitors (EDLCs) are robust, high-power, and fast-charging energy storage devices. Rational design of novel electrolyte materials could further improve the performance of EDLCs. Computational methods offer immense scope in aiding the development of such materials. Trends in experimentally observed operative voltages nevertheless remain difficult to predict and understand. We discuss here the intriguing case of adiponitrile (ADN) versus 2-methyl-glutaronitrile (2MGN) based electrolytes, which result in very different operative voltages in EDLCs despite structural similarity. As a preliminary step, bulk electrolyte effects on electrochemical stability are investigated by ab initio molecular dynamics (AIMD) and static, cluster-based quantum chemistry calculations.
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