Role of ligands in 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

文献信息

发布日期 2017-06-16

DOI 10.1039/C7CP02642K

影响因子 3.676

作者

Jian Zhou, Hong Fang, Puru Jena

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摘要

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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来源期刊

Physical Chemistry Chemical Physics

CiteScore: 5.5

自引率: 10.3%

年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.