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Moolleecculleess2022,,27,,xFORPEERREVIIEW 13 off 17 Molecules 2022, 27, 6949 sollvattedabiilliittyoffNa--iioniinettherrsollventts,,weavoiideddiirrecttllyconnecttiingtthefflluorriinatted uniitts tto O attoms butt suspended tthem tto C attoms on tthe allkyll chaiin.. Na--iion can com13boiinfn1e7 wiitthOattomsttofforrmsollvattedsheatths,,andfflluorriinattiiondecrreasestthecharrgeonOanden-- hancestthesollvattedabiilliittyoffDME[[47]]..ForrDMEfflluorriinattedwiitthoneofftthe--CF11,,--CF22,,and --CF33uniittsallone,,tthesttrructturresofftthosefflluorriinattedDMEwiitthNa--iionsysttemsarrediispllayed and -CF3 units alone, the structures of those fluorinated DME with Na-ion systems are iin Fiigurre 8.. The BNaa-O-O,, BNaa-F-F,, and BC-F-F bond llengtths and BNaa-O-O and BNaa-F-F bond anglles off tthe rre-- displayed in Figure 8. The BNa-O, BNa-F, and BC-F bond lengths and BNa-O and BNa-F bond maiiniingfflluorriinattedDMEconffiigurrattiionsarrelliisttediinTablle1..Byvarryiingtthecombiinattiionsoff angles of the remaining fluorinated DME configurations are listed in Table 1. By varying t th he e t th hrre ee e u un ni it ts s, , w we e s sy ys st te em ma at ti ic ca al l l ly y i in nv ve es st ti ig ga at te ed d t th he e e ef f f fe ec ct ts s o of f t th he e g grro ou up p t ty yp pe es s, , n nu um mb be errs s, , p po os si i- - the combinations of the three units, we systematically investigated the effects of the group ttiions,, and tthe numberr off F attoms on tthe subsequentt prroperrttiies off DME,, such as oxiidattiive types, numbers, positions, and the number of F atoms on the subsequent properties of sttabiilliittyandsollvattiionabiilliitty.. DME, such as oxidative stability and solvation ability. Fiigurre8..SttrtructtuturressoffNa--iionandDME((a)),,fffllluorriinattedDMEby--CF11((b(b)),),--C-CF22((c(c)c),),,--C-CF33((d(d))..). 123 The specific fluorination methods are: (1) in the alkyl chain, four fluorination sites Thespeciiffiicfflluorriinattiionmetthodsarre::((1))iinttheallkyllchaiin,,ffourrfflluorriinattiionsiittesC1,,C2,, C1, C2, C3, and C4 exist (Figure 9a). First, at the C1 site, fluorination was not performed, C C3 3, , a an nd d C C4 4 e ex xi is st t ( (F Fi ig gu urre e 9 9a a) ). . F Fi irrs st t, , a at t t th he e C C1 1 s si it te e, , f fl lu uo orri in na at ti io on n w wa as s n no ot t p pe errf fo orrm me ed d, , a an nd d a at t t th he e andattheC2/C3andC4sites,fluorinationwasperformedbyusing-CF/-CF and-CF. 123 C2//C3 and C4 siittes,, fflluorriinattiion was perrfforrmed by usiing --CF11//--CF22 and --CF33.. Thus,, 1 F–4 F Thus, 1 F–4 F fluorinated DME molecules were obtained (Figure 9b). (2) At the C1 site, fflluorriinattedDMEmolleculleswerreobttaiined((Fiigurre9b))..((2))AttttheC1siitte,,fflluorriinattiionwasperr-- fluorination was performed by using -CF3, then fluorinating with -CF1/-CF2 at the C2 and fforrmed by usiing --CF33,, tthen fflluorriinattiing wiitth --CF11//--CF22 att tthe C2 and C3 siittes,, rrespecttiivelly,, C3 sites, respectively, while suspending the C4 site with -CH3 moiety, which facilitated whiillesuspendiingttheC4siittewiitth--CH33moiietty,,whiichffaciilliittattediinvesttiigattiionoffttheefffecttoff investigation of the effect of the fluorination site spacing on the solvent molecule. Based tthe fflluorriinattiion siitte spaciing on tthe sollventt molleculle.. Based on tthiis rresulltt,, tthe C4 siitte was on this result, the C4 site was fluorinated with -CF3 afterward, at which point, three sites fflluorriinatted wiitth --CF33 afftterrwarrd,, att whiich poiintt,, tthrree siittes werre fflluorriinatted,, whiich ffaciillii-- were fluorinated, which facilitated the subsequent study of the effect fluorinated sites ttattedtthesubsequenttsttudyoffttheefffecttfflluorriinattedsiittesnumberronsollventtmolleculles..Thus,, number on solvent molecules. Thus, 4 F–8 F fluorinated DME molecules were obtained 4F–8FfflluorriinattedDMEmolleculleswerreobttaiined((Fiigurre9c))..((3))Fiinallly,,adeeperrfflluorriina-- (Figure 9c). (3) Finally, a deeper fluorination was performed with -CF1/-CF2 to obtain t t i i o o n n w w a a s s p p e e r r f f o o r r m m e e d d w w i i t t h h - - C C F F 1 1/ / - - C C F F 2 2 t t o o o o b b t t a a i i n n 9 9 F F – – 1 1 0 0 F F f f l l u u o o r r i i n n a a t t e e d d D D M M E E m m o o l l e e c c u u l l e e s s a a t t w w h h i i c c h h 9 F–10 F fluorinated DME molecules at which point the number of fluorination sites reached poiintttthenumberrofffflluorriinattiionsiittesrreachedffourr((Fiigurre9d)).. four (Figure 9d). Fiigurre 9.. Flluorriinatted ssiittess off DME ((a)) and dettaiilled fflluorriinattiion off DME wiitth 0–4 F ((b)),, 4–8 F ((c)),, Figure 9. Fluorinated sites of DME (a) and detailed fluorination of DME with 0–4 F (b), 4–8 F (c), and and9–10F((d)).. 9–10 F (d). 3.3. Computational Setups In this study, geometry optimization was performed using the B3LYP/6-311+g(d,p) basis set based on DFT calculations. The calculation levels of electron affinity energy,PDF Image | First-Principles-Based Optimized Design of Fluoride Electrolytes
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