期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 53, 期 50, 页码 13916-13919出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201408648
关键词
electrolytes; first principles; lithium-ion batteries; superhalogen; vertical detachment energy
资金
- U. S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-FG02-96ER45579]
- VCU Presidential Research Initiative program
- Office of Science of the U. S. Department of Energy [DE-AC02-05CH11231]
Most electrolytes currently used in Li-ion batteries contain halogens, which are toxic. In the search for halogen-free electrolytes, we studied the electronic structure of the current electrolytes using first-principles theory. The results showed that all current electrolytes are based on superhalogens, i.e., the vertical electron detachment energies of the moieties that make up the negative ions are larger than those of any halogen atom. Realizing that several superhalogens exist that do not contain a single halogen atom, we studied their potential as effective electrolytes by calculating not only the energy needed to remove a Li+ ion but also their affinity towards H2O. Several halogen-free electrolytes are identified among which Li(CB11H12) is shown to have the greatest potential.
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