Attenuated Total Reflection - Infrared Spectroscopy Applied to the Study of Mineral - Aqueous Electrolyte Solution Interfaces: A General Overview and a Case Study

Lefèvre, Grégory; Preočanin, Tajana; Lützenkirchen, Johannes

doi:10.5772/36459

Cited by 15 publications

(14 citation statements)

References 53 publications

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“…However, at the present time, this experimental technique cannot be directly applied to more complex γ-alumina nanopowders where several surfaces are simultaneously exposed on the γ-alumina nanoparticles. Another spectroscopic technique, such as in situ attenuated total reflection infrared (ATR-IR) spectroscopy, may help to analyze chemical processes occurring at the solid–liquid interface ,− and should be well adapted for investigating γ-alumina nanopowders in aqueous environment. However, in order to offer an unambiguous interpretation of the observed vibrational bands and adsorption modes, quantum simulations are often very useful. , Finally, adsorption microcalorimetry measurements have evaluated the surface energies of γ-alumina nanopowders as a function of the water pressure which directly impacts the hydration degree of the exposed surfaces. , An abrupt decay of the surface energies was shown when starting from the anhydrous states to the highest water coverages, where liquid water is present.…”

Section: Introductionmentioning

confidence: 99%

An Atomistic Description of the γ-Alumina/Water Interface Revealed by Ab Initio Molecular Dynamics

et al. 2017

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We report ab initio molecular dynamics (AIMD) simulations of the (100) and (110) γ-Al2O3/water interfaces at 300 K, using two sets of supercell models for each surface and two time lengths of simulation (10 and 40 ps). We first show that the effect of liquid water on the vibrational frequencies of hydroxyl groups at the interface varies according to the type of surface. This trend is explained by two key parameters affecting the interaction of both surfaces with water: the nature of the OH groups (i.e., μ1-OH, μ1-H2O, μ2-OH, and μ3-OH) and H-bond network among surface OH groups. The hydroxylated (110) surface favors the local structuration of water at the interface and the solvation of its μ1-OH and μ1-H2O groups by water similarly as in bulk liquid water. By contrast, on the (100) surface, a stronger H-bond network among μ1-OH and μ1-H2O groups reduces the water/surface interaction. We illustrate also how the interfacial interacting sites are spatially organized on the surfaces by two-dimensional maps of O–H distances. On both surfaces, the interfacial water layer orientation is predominantly Hup–Hdown. For long AIMD simulation time, Grotthuss-like mechanisms are identified on the (110) surface.

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Section: Introductionmentioning

confidence: 99%

An Atomistic Description of the γ-Alumina/Water Interface Revealed by Ab Initio Molecular Dynamics

et al. 2017

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“…Table 1.7 provides a list of selected studies, which have used FTIR spectroscopy to study these processes. Readers are also directed to Lefèvre et al (2012) for a recent review of carboxylic acid reactions with mineral surfaces. The combined use of vibrational spectroscopy with chemical modeling techniques provides increased assurance in data interpretation of binding mechanisms and surface coordination complexes.…”

Section: Low Molecular Weight Organic Acidsmentioning

confidence: 99%

Soil Chemical Insights Provided through Vibrational Spectroscopy

Parikh

Goyne

Margenot

et al. 2014

Advances in Agronomy

221

163

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“…IR spectra of both Mg samples demonstrate insignificant shifts compare to spectrum of Fum solution (see Table 6 and Fig. 6b, [69,70]). Additional shoulder at 1395 cm -1 , which is absent in spectrum of Fum solution and assigned as symmetric stretching vibration of COOgroups appears on spectrum of Mg samples.…”

Section: Carboxylate Interaction With Corroding Mg By Vibrational Spectroscopymentioning

confidence: 89%

In situ surface film evolution during Mg aqueous corrosion in presence of selected carboxylates

et al. 2020

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Mechanisms of inhibition of Mg aqueous corrosion in presence of chloride by sodium salicylate (Sal), 2,5-pyridinedicarboxylate (PDC) and fumarate (Fum) were studied by in situ Raman spectroscopy, ATR-FTIR, GD-OES and hydrogen collection. In situ detected surface films were composed by Mg(OH) 2 nano-crystals and included inhibitors. All carboxylates significantly modified Mg(OH) 2 growth kinetics as well as pevented chloride incorporation in the film. Vibrational spectra of the surface films demonstrated specific interactions between the carboxylates and the surface: adsorption of Sal and Fum on the oxide/hydroxide, precipitation of coordination polymer by PDC, dissolution of iron inclusions via formation of iron-Sal soluble complexes. Highlights: Carboxylates modify kinetics of Mg(OH) 2 film growth on Mg during aqueous corrosion;  Mg(OH) 2 nano-crystals formed in inhibitors solutions limit Claccess to Mg surface;  Salicylate adsorbs chemically on Mg(OH) 2 , dissolves Fe-containing inclusions;  2,5-pyridinedicarboxylate precipitates in the form of coordination polymer;  Inhibition by fumarate seems to be due to adsorption via carboxylate group.

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Attenuated Total Reflection - Infrared Spectroscopy Applied to the Study of Mineral - Aqueous Electrolyte Solution Interfaces: A General Overview and a Case Study

Cited by 15 publications

References 53 publications

An Atomistic Description of the γ-Alumina/Water Interface Revealed by Ab Initio Molecular Dynamics

An Atomistic Description of the γ-Alumina/Water Interface Revealed by Ab Initio Molecular Dynamics

Soil Chemical Insights Provided through Vibrational Spectroscopy

In situ surface film evolution during Mg aqueous corrosion in presence of selected carboxylates

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