Ab initio calculations of the atomic and electronic structures of crystalline PEO3:LiCF3SO3 electrolytes

作者：Xue Sha; Liu Yingdi; Dang Hongli; Li Yaping; Teeters Dale; Crunkleton Daniel W; Wang Sanwu^*

来源：Computational Materials Science, 2016, 112: 170-174.

DOI：10.1016/j.commatsci.2015.10.035

• Ab initio calculations
• Polymer electrolytes
• Inorganic lithium salts
• Ionic conductivity
• Crystal structures
• Electronic structures

The PEO3:LiCF3SO3 polymer electrolyte has attracted significant research due to its enhanced stability at the lithium/polymer interface of high conductivity polymer batteries. Experimental studies have shown that, depending on the preparation conditions, both the PEO3:LiCF3SO3 crystalline complex and the PEO3:LiCF3SO3 amorphous phase can be formed. However, previous theoretical investigations focused on the short chain amorphous PEO3:LiCF3SO3 system. We report ab initio density-functional-theory calculations of crystalline PEO3:LiCF3SO3. The calculated results about the bonding configuration, electronic structures, and conductivity properties are in good agreement with the experimental measurements.

• 出版日期2016-2