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Role of ligands on the stability of BnXn and CBn-1Xn (n = 5–10; X = H, F, CN) and their potential as building blocks of electrolytes in lithium ion batteries

Abstract

Stabilizing small multiply charged negative ions in the gas phase has been of considerable interest in recent years. B12H122– is one of the most well-known dianions which is stable against auto-detachment of its second electron in the gas phase by 0.9 eV, while BnHn2– with n < 12 are unstable. Using density functional theory, we have examined systematically the role of ligands in stabilizing smaller mono- and di-anions of BnXn and CBn-1Xn (n = 5–10; X = H, F, CN). We show that the stability of the negative ions of these complexes increases with the electron affinity of the ligand and Bn(CN)n2– can even be stable against electron emission for n ≥ 5. We also show that CBn-1(CN)n2– is stable against electron emission for n ≥ 8, even though these moieties contain one electron more than needed to satisfy the Wade-Mingos rule. We have examined the potential of these stable negative ions as building blocks of electrolytes in Li-ion batteries. By calculating the binding energies between the CBn-1Xn1–,2– and Li+, we find that some of these clusters may even outperform CB11H12 as electrolytes in metal-ion batteries.

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Publication details

The article was received on 21 Apr 2017, accepted on 16 Jun 2017 and first published on 16 Jun 2017


Article type: Paper
DOI: 10.1039/C7CP02642K
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Role of ligands on the stability of BnXn and CBn-1Xn (n = 5–10; X = H, F, CN) and their potential as building blocks of electrolytes in lithium ion batteries

    M. Zhong, J. Zhou, H. Fang and P. Jena, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP02642K

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