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les 2022, 27, x FOR PEER REVIEW 12 of 17 considerably. Therefore, the appropriate solvent molecule could be selected according to Molecules 2022, 27, 6949 the actual needs. 12 of 17 3. Materials and Methods 3. Materials and Methods In this article, we kept EC molecules and the alkyl chain skeletons of DME unchanged. In this article, we kept EC molecules and the alkyl chain skeletons of DME unchanged. For EC, due to the saturation of the molecule, we suspended the -CF1 and -CF2 groups on For EC, due to the saturation of the molecule, we suspended the -CF1 and -CF2 groups the two C atoms, respectively, to produce five fluorinated EC molecules; for DME, we sus- on the two C atoms, respectively, to produce five fluorinated EC molecules; for DME, we pended -CF3 on the two terminal C atoms and -CF1/-CF2 on the middle 2 C atoms to produce suspended -CF3 on the two terminal C atoms and -CF1/-CF2 on the middle 2 C atoms 20 fluorinated DME molecules and calculated the related properties after optimizing their structures. to produce 20 fluorinated DME molecules and calculated the related properties after optimizing their structures. 3.1. Design Logic Flow of Fluorinated EC 3.1. Design Logic Flow of Fluorinated EC EC is a cyclic ester molecule typically used in electrolyte solvents. In this study, first, EC is a cyclic ester molecule typically used in electrolyte solvents. In this study, first, five configurations of fluorinated EC, namely EC, FEC, trans-difluoroethylene carbonates five configurations of fluorinated EC, namely EC, FEC, trans-difluoroethylene carbonates (trans-DFEC), cis-difluoroethylene carbonates (cis-DFEC), trifluoroethylene carbonate (tri- (trans-DFEC), cis-difluoroethylene carbonates (cis-DFEC), trifluoroethylene carbonate (tri- FEC), and tetrafluoroethylene carbonate (tetra-FEC) were developed as solvent molecules. FEC), and tetrafluoroethylene carbonate (tetra-FEC) were developed as solvent molecules. Because of the symmetry of EC molecules, two configurations were obtained when fluori- Because of the symmetry of EC molecules, two configurations were obtained when flu- nated with two -CF1 to obtain DFEC: trans (two F atoms on each side) and cis (two F atoms orinated with two -CF1 to obtain DFEC: trans (two F atoms on each side) and cis (two F on the same side), respectively, as illustrated in Figure 7a. Next, the RESP charge, HOMO– atoms on the same side), respectively, as illustrated in Figure 7a. Next, the RESP charge, LUMO, and electron affinity potentials of EC and fluorinated EC were calculated. Na-ion HOMO–LUMO, and electron affinity potentials of EC and fluorinated EC were calculated. was introduced, and the electrolyte system consisting of EC and fluorinated EC molecules Na-ion was introduced, and the electrolyte system consisting of EC and fluorinated EC with Na-ion (Figure 7b) was constructed. The properties of the six systems were investi- molecules with Na-ion (Figure 7b) was constructed. The properties of the six systems were gated and the differences before and after the introduction of Na-ion were compared. All investigated and the differences before and after the introduction of Na-ion were compared. structures were optimized, and no imaginary frequencies were observed. All structures were optimized, and no imaginary frequencies were observed. Figure 7. DesigFnigluogreic7f.loDwesoigfnEClogfliucoflroinwatoiofnEC(a)flaunodrinthaetionpt(iam)iazned tshtreuocptutirme oizfeNdas-tirounctwuritehotfhNosae-ion with those molecules (b). molecules (b). 3.2. Design Logic Flow of Fluorinated DME 3.2. Design Logic Flow of Fluorinated DME To improve the cycling performance of SIBs, three fluorinated units, -CF , -CF , and To improve the cycling performance of SIBs, three fluorinated units, -CF1, -CF2, and 1 2 -CF , of various combinations were suspended on the alkyl chain of DME. To ensure the -CF3, of various c3ombinations were suspended on the alkyl chain of DME. To ensure the solvated ability of Na-ion in ether solvents, we avoided directly connecting the fluorinated units to O atoms but suspended them to C atoms on the alkyl chain. Na-ion can combine with O atoms to form solvated sheaths, and fluorination decreases the charge on O and enhances the solvated ability of DME [47]. For DME fluorinated with one of the -CF1, -CF2, uPDF Image | First-Principles-Based Optimized Design of Fluoride Electrolytes
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