Department of Physics, Virginia Commonwealth University, Richmond, Virginia (USA).
Angew Chem Int Ed Engl. 2014 Dec 8;53(50):13916-9. doi: 10.1002/anie.201408648. Epub 2014 Oct 14.
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.
目前大多数应用于锂离子电池的电解质都含有卤素，这些卤素具有毒性。在寻找无卤电解质的过程中，我们使用第一性原理理论研究了当前电解质的电子结构。结果表明，所有当前的电解质都是基于超卤化物的，即构成负离子的部分的垂直电子离解能大于任何卤素原子的垂直电子离解能。意识到有几种不含有单个卤素原子的超卤化物存在，我们通过计算不仅去除锂离子所需的能量，还计算了它们对 H2O 的亲和性，来研究它们作为有效电解质的潜力。我们确定了几种无卤电解质，其中 Li(CB11H12) 被证明具有最大的潜力。
