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

Zhong, MingMin; Zhou, Jian; Fang, Hong; Jena, Puru

doi:10.1039/c7cp02642k

Title: Role of ligands in the stability of B _n X _n and CB _n-1 X _n (n = 5–10; X = H, F, CN) and their potential as building blocks of electrolytes in lithium ion batteries

Journal Article · Sun Jan 01 00:00:00 EST 2017 · Physical Chemistry Chemical Physics. PCCP (Print)

DOI:https://doi.org/10.1039/c7cp02642k· OSTI ID:1492404

^[1]; Zhou, Jian ^[2];

^[2];

^[2]

School of Physical Science and Technology; Southwest University; Chongqing 400715; China; Department of Physics Virginia Commonwealth University Richmond
Department of Physics Virginia Commonwealth University Richmond; Virginia 23284; USA

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, whereas BnHn2- with n < 12 is 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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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

DOE Contract Number:: FG02-96ER45579; AC02-05CH11231

OSTI ID:: 1492404

Journal Information:: Physical Chemistry Chemical Physics. PCCP (Print), Vol. 19, Issue 27; ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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Title: Role of ligands in the stability of B _n X _n and CB _n-1 X _n (n = 5–10; X = H, F, CN) and their potential as building blocks of electrolytes in lithium ion batteries