Substituent‐Stabilized Organic Dianions in the Gas Phase and Their Potential Use as Electrolytes in Lithium‐Ion Batteries

Journal Article · Thu Jul 14 00:00:00 EDT 2016 · ChemPhysChem

DOI:https://doi.org/10.1002/cphc.201600467· OSTI ID:1401681

Zhao, Hongmin ^[1]; Zhou, Jian ^[2]; Jena, Puru ^[2]

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1. Department of Physics School of Science Beijing Jiaotong University Beijing 100044 China, Department of Physics Virginia Commonwealth University Richmond Virginia 23284 USA
2. Department of Physics Virginia Commonwealth University Richmond Virginia 23284 USA

Abstract Using density functional theory and a hybrid exchange‐correlation functional, a systematic study of the stability and electronic structure of neutral and multiply charged organic molecules, B _n C _{6− n} X ₆ ( n= 0, 1, 2; X=H, F, CN) and B _n C _{5− n} X ₅ ( n= 0, 1; X=H, F, CN) is performed. The results show that in addition to the aromaticity of the molecules, substituents play an important role in stabilizing the organic dianion complexes. In particular, it is demonstrated that CN groups are responsible for the stability of organic dianions as it has recently been found to be the case in B‐cage compounds such as B ₁₂ (CN) ₁₂ ²⁻ and CB ₁₁ (CN) ₁₂ ²⁻ . It is also shown that the stable organic dianions B ₂ C ₄ (CN) ₆ ²⁻ and BC ₄ (CN) ₅ ²⁻ might be halogen‐free electrolytes in Li‐ion batteries.

• Sponsoring Organization: USDOE
• Grant/Contract Number: AC02-05CH11231
• OSTI ID: 1401681
• Journal Information: ChemPhysChem, Journal Name: ChemPhysChem Vol. 17 Journal Issue: 19; ISSN 1439-4235
• Publisher: Wiley Blackwell (John Wiley & Sons)
• Country of Publication: Germany
• Language: English