Ab initio molecular orbital calculations on cyclic ethers: Correlation with interfacial stability and cycling life of non-aqueous electrolytes
✍ Scribed by L.G. Scanlon Jr.; W. Krawiec; A.T. Yeates; D.S. Dudis
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 513 KB
- Volume
- 40
- Category
- Article
- ISSN
- 0013-4686
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✦ Synopsis
initio calculations
have been performed on the unsaturated cyclic ethers 2,3_dihydrofuran, furan, 2,3-dihydropyran, 2-methylfuran and 2,5-dimethylfuran and their corresponding anion-radicals.
As additives (0.5 vol.%) to non-aqueous electrolytes, these ethers have been observed to increase the cycle life of rechargeable lithium cells. As the degree of unsaturation of the cyclic ether increases, the cycle life increases. With 2-methylfuran, the increase in cycle life can be as much as an order of magnitude relative to no additive. Geometry optimizations were done using the unrestricted Hartree-Fock method with the 6-3lG(d) basis set. Single point energy calculations were performed using the unrestricted second order Molter-Plesset method with the 6-31 + G(d, p) basis set. Electron aflinity and bond length calculations suggest that the increase in cycle life does not depend on the relative stability of anion-radicals at the lithium electrode/electrolyte interface.