Assignment of the vibrational spectra of lithium hydroxide monohydrate, LiOH·H2O

Parker, Stewart F.; Refson, Keith; Bewley, Robert; Dent, Geoffrey

doi:10.1063/1.3553812

Cited by 24 publications

(16 citation statements)

References 28 publications

(30 reference statements)

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“…Assignment of the librational modes has long been recognised as problematic, 26,27 however, the combination of periodic-DFT and INS spectroscopy enables the modes to be observed and assigned. This approach has been previously used to assign the spectra of LiOH.H2O, 28 in this case the order of the modes was wag ≈ twist > rock, similar to that found here, but in clear contradiction to the order predicted by the moments of inertia: rock > wag > twist.…”

Section: Discussionsupporting

confidence: 70%

Spectroscopic Characterization of Model Compounds, Reactants, and Byproducts Connected with an Isocyanate Production Chain

Gibson

Callison

Winfield

et al. 2018

Ind. Eng. Chem. Res.

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Section: Discussionsupporting

confidence: 70%

Spectroscopic Characterization of Model Compounds, Reactants, and Byproducts Connected with an Isocyanate Production Chain

Gibson

Callison

Winfield

et al. 2018

Ind. Eng. Chem. Res.

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“…Ambient, Dryroom, and CO 2 NCA samples showed broad peaks centered at ∼3700-3745 cm −1 which are from the hydroxyl stretching mode of a LiOH · xH 2 O-type material. [38][39][40][41] The CO 3 Figure S3 (g-h) shows a decline in the magnitude of the 1576-1714 cm −1 peak after annealing at 150 • C, supporting that the peak is from water. The surfaces of the baseline materials may have also contained LiHCO 3 , but because of the similarities to the Li 2 CO 3 spectra, the presence of LiHCO 3 could not be conclusively determined.…”

Section: Resultsmentioning

confidence: 98%

Editors' Choice—Growth of Ambient Induced Surface Impurity Species on Layered Positive Electrode Materials and Impact on Electrochemical Performance

Faenza

Bruce

Lebens-Higgins

et al. 2017

J. Electrochem. Soc.

168

233

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Surface impurity species, most notably Li 2 CO 3 , that develop on layered oxide positive electrode materials with atmospheric aging have been reported to be highly detrimental to the subsequent electrochemical performance. LiNi 0.8 Co 0.15 Al 0.05 O 2 (NCA) was used as a model layered oxide compound to evaluate the growth and subsequent electrochemical impact of H 2 O, LiHCO 3 , LiOH and Li 2 CO 3 . Methodical high temperature annealing enabled the systematic removal of each impurity specie, thus permitting the determination of each specie's individual effect on the host material's electrochemical performance. Extensive cycling of exposed and annealed materials emphasized the cycle life degradation and capacity loss induced by each impurity, while rate capability measurements correlated the electrode impedance to the impurity species present. Based on these characterization results, this work attempts to clarify decades of ambiguity over the growth mechanisms and the electrochemical impact of the specific surface impurity species formed during powder storage in various environments.

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“…This is consistent with the methyl groups not being involved in the bonding; in all three examples they project into vacant space in the structure. The modes due to the coordinated water molecules in the Cu and Cd compounds give rise to librational modes in the 400–900 cm −1 region [29–31]. These are relatively weak and are readily assigned because they are shifted and much weaker in the D 2 O-containing samples.…”

Section: Resultsmentioning

confidence: 99%

Vibrational spectroscopy of metal methanesulfonates: M = Na, Cs, Cu, Ag, Cd

Parker¹,

Zhong²

2018

R. Soc. open sci.

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In this work, we have used a combination of vibrational spectroscopy (infrared, Raman and inelastic neutron scattering) and periodic density functional theory to investigate six metal methanesulfonate compounds that exhibit four different modes of complexation of the methanesulfonate ion: ionic, monodentate, bidentate and pentadentate. We found that the transition energies of the modes associated with the methyl group (C–H stretches and deformations, methyl rock and torsion) are essentially independent of the mode of coordination. The SO3 modes in the Raman spectra also show little variation. In the infrared spectra, there is a clear distinction between ionic (i.e. not coordinated) and coordinated forms of the methanesulfonate ion. This is manifested as a splitting of the asymmetric S–O stretch modes of the SO3 moiety. Unfortunately, no further differentiation between the various modes of coordination: unidentate, bidentate etc … is possible with the compounds examined. While it is likely that such a distinction could be made, this will require a much larger dataset of compounds for which both structural and spectroscopic data are available than that available here.

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Assignment of the vibrational spectra of lithium hydroxide monohydrate, LiOH·H2O

Cited by 24 publications

References 28 publications

Spectroscopic Characterization of Model Compounds, Reactants, and Byproducts Connected with an Isocyanate Production Chain

Spectroscopic Characterization of Model Compounds, Reactants, and Byproducts Connected with an Isocyanate Production Chain

Editors' Choice—Growth of Ambient Induced Surface Impurity Species on Layered Positive Electrode Materials and Impact on Electrochemical Performance

Vibrational spectroscopy of metal methanesulfonates: M = Na, Cs, Cu, Ag, Cd

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