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Condens. Matter 2018, 3, 36 4 of 13 Condens. Matter 2018, 3, x FOR PEER REVIEW 4 of 13 In this case, the MCR-ALS algorithm was applied to the whole series of operando Fe K-edge In Figure 3a,b, the concentration profiles (CS,F) and the pure spectral components (AW,F) are reported, XANES spectra because of the higher variability along the W columns of the experimental respectively. The overall results of the chemometric analysis can be sorted as: (i) a transformation XS,W matrix. In Figure 3a,b, the concentration profiles (CS,F) and the pure spectral components (AW,F) duringacrhearegpeotrhteadt,craenspbectaivpeplyro.xTimheatoevdertaollthrescuoltnsvoefrstihoenochfesmpeocmiestr1ictoansaplyecsisesc2an,wbheilseotrhtedsyast:em evolves(i)toastpraencsifeosrm3aintiotnheduforilnlogwcihnagrgdeisthchatarcgaenpbreoacpespsro[x3i6m];at(eiid)thoethceonccoennvterasitoionnopfrsopfiecleiesdo1estonot species 2, while the system evolves to species 3 in the following discharge process [36]; significantly evolve during the first 0.3 extracted ion-equivalents, after which the redox reaction (ii) the concentration profile does not significantly evolve during the first 0.3 extracted approaches a pseudo-zero-order kinetics; (iii) the pristine species does not entirely match with the ion-equivalents, after which the redox reaction approaches a pseudo-zero-order kinetics; first pure spectral component, however, they have a likeness of 74%. As previously discussed [35], (iii) the pristine species does not entirely match with the first pure spectral component, however, the first part of the charge process (panel c) assumes a curved shape, which was attributed to an they have a likeness of 74%. As previously discussed [35], the first part of the charge process irreversible dehydration process of the pristine electrode. Consequently, the first 0.3 K-equivalents (panel c) assumes a curved shape, which was attributed to an irreversible dehydration process of the should be considered not extracted from FeCo in this initial stage and ascribed to a parasite reaction, pristine electrode. Consequently, the first 0.3 K-equivalents should be considered not extracted from thus explaining the flat concentration profile. Taking into account this last point, 0.62 K+ were extracted, FeCo in this initial stage and ascribed to a parasite reaction, thus explaining the flat concentration ++ ++ while0p.r6o2fiLlei.Twakeirnegiinsteortaecdcodunutritnhgistlhaestfpoollionwt,i0n.6g2dKiscwhaerege.xtAragctaeidn,,wtheileam0.o62unLtiowfedreininsseerrttedK + ions exdcueeridnegdthtehefoslltowicihnigodmisecthraicrgvea. lAugea,isno, ttheaatminoutontaolfadtelienassetrt0e.d47Kioionn-seqexucieveadledntshewsetoriechaitotrmibeutrticable value, so that in total at least 0.47 ion-equivalents were attributable to side reactions in the charge to side reactions in the charge process. Moreover, to confirm that the pristine species is in fact a process. Moreover, to confirm that the pristine species is in fact a combination of more contributions, combination of more contributions, we carried out an independent linear combination fitting: panel we carried out an independent linear combination fitting: panel d illustrates the additive d illustrates the additive contributions at the Fe K-edge of the fully charged (33%) and discharged contributions at the Fe K-edge of the fully charged (33%) and discharged states (67%). According to states (67%). According to this result, the pristine Fe species possesses an oxidation state close to this result, the pristine Fe species possesses an oxidation state close to approximately (+2.3). FeCo approximately (+2.3). FeCo has to be considered a mixed-valence compound as many other PBAs, has to be considered a mixed-valence compound as many other PBAs, therefore the (FeCo)ox therefore the (FeCo)ox notation adopted by Berrettoni et al. [38,39] to describe the overall oxidation notation adopted by Berrettoni et al. [38,39] to describe the overall oxidation number of the metals number of the metals appears to be the most appropriate way to refer to this class of materials. appears to be the most appropriate way to refer to this class of materials. Figure 3. MCR-ALS analysis results: (a) concentration profile; (b) pure spectral components. In panel Figure 3. MCR-ALS analysis results: (a) concentration profile; (b) pure spectral components. In panel (c), the electrochemical potential profile is reported, while the linear combination fit on the pristine (c), the electrochemical potential profile is reported, while the linear combination fit on the pristine sample is illustrated in panel (d). The MCR-ALS results have been adapted from reference [36]. sample is illustrated in panel (d). The MCR-ALS results have been adapted from reference [36]. To complement the analysis on the XANES spectra, an independent pre-edge data treatment was To complement the analysis on the XANES spectra, an independent pre-edge data treatment performed at the Fe K-edge. The pre-edge region was fitted with a sum of Gaussian functions by first was performed at the Fe K-edge. The pre-edge region was fitted with a sum of Gaussian functions by subtracting a spline function background to the normalized spectra, defined by selecting an appropriate first subtracting a spline function background to the normalized spectra, defined by selecting an numbearpopfroapnricahteornpumoibnetrsoinf athnech7o1r0p5o–i7n1t2s5ineVthwei7n1d0o5–w7.12D5esepVitweitnhdeowco.nDsiedspeirtedthaeppcroonxsidmearetidons, theresaupltpsroaxreimnaotitoenws,otrhtehrye.sAulstsraerpeonrotteedwionrtFhyig.uArsere4p,othrtedpirne-Feidgugreed4,istphelapyrse-dedifgferdeinsptlfaeyastudrifefserwenhtich features which were separately fitted. The number of Gaussian components used to obtain a were separately fitted. The number of Gaussian components used to obtain a reasonable fit was reasonable fit was kept as low as possible to reduce the amount of refinable parameters, and it varied kept as low as possible to reduce the amount of refinable parameters, and it varied from two to from two to four to consider all contributions (cf. Supplementary Materials). Interestingly, the peak four to consider all contributions (cf. Supplementary Materials). Interestingly, the peak centered centered at 7119 eV diminished in intensity during K+ deinsertion, while it increased in intensity at 7119 eV diminished in intensity during K+ deinsertion, while it increased in intensity during discharge. This rising-edge feature arises from normally forbidden dipole transitions to empty bound states involving the breakdown of the octahedral symmetry of ordered atomic shells beyond thePDF Image | XAFS and XRD Study of a Prussian Blue Analogue Cathode Iron Hexacyanocobaltate
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