Abstract
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., LiPF6–x(CF3)x with 0 ≤ x ≤ 6 and LiPF6–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 rema...
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