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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Perfluoroalkyl-Fluorophosphate Anions for High Voltage Electrolytes in Lithium Cells: DFT Study
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Perfluoroalkyl-Fluorophosphate Anions for High Voltage Electrolytes in Lithium Cells: DFT Study

机译：用于锂电池中高压电解质的全氟烷基氟磷酸根阴离子：DFT研究

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Lithium perfluoroalkyl-fluorophosphates (LiFAFP) are almost unexplored organic—inorganic hybrid salts suitable for application in innovative lithium-ion batteries. LiFAFPs are obtained from lithium hexafluorophosphate by replacing one or more fluorine atoms with fluorinated alkyl chains. Among them only lithium tris(pentafluoroethyl)- trifluorophosphate (LiFAP) and lithium bis(trifluoromethyl)-tetrafluorophosphate [LiPF4(CF3)2] have been tested successfully in a lithium cell. In this paper, we present a detailed systematic study by electronic structure calculations of two subfamilies among LiFAFP: the pentafluoroethyl and the trifluoromethyl substituted FAFP [i.e., LiPF_(6-x)CF3)_x with 0 < x < 6 and LiPF_(6-x)(C2F5)_x with 1 < x < 4]. In particular, the equilibrium structures, ion pair dissociation energies, and anion ionization potentials have been predicted for the considered chemical species by density functional theory (DFT), also including dispersion effects. Apparently all the evaluated LiFAFPs show a remarkable decrease of the dissociation energies upon perfluoroalklation without suffering any parallel drastic drop in the anion ionization energy. For all FAFP anions with 1 —3 perfluoroalkyl substituents, the ionization potentials are predicted above 5 V versus Li~+/Li~0, a value suitable for application with 5 V cathode materials in lithium-ion cells. LiFAFPs affinity toward water has also been evaluated and the equilibrium constants for the hydrolysis reactions predicted.
机译：全氟烷基氟磷酸锂（LiFAFP）几乎是未开发的有机-无机杂化盐，适用于创新的锂离子电池。 LiFAFP由六氟磷酸锂通过将一个或多个氟原子替换为氟化烷基链而制得。其中，仅三（五氟乙基）-三氟磷酸锂（LiFAP）和双（三氟甲基）-四氟磷酸锂[LiPF4（CF3）2]已在锂电池中成功测试。在本文中，我们通过电子结构计算对LiFAFP中的两个亚家族进行了详尽的系统研究：五氟乙基和三氟甲基取代的FAFP [即，LiPF_（6-x）CF3）_x（0

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