Adsorption of F2CCFCl on TiO2 nano-powder: Structures, energetics and vibrational properties from DRIFT spectroscopy and periodic quantum chemical calculations

Tasinato, Nicola; Moro, Daniele; Stoppa, Paolo; Charmet, Andrea Pietropolli; Toninello, Piero; Giorgianni, S.

doi:10.1016/j.apsusc.2015.07.006

Cited by 29 publications

(22 citation statements)

References 68 publications

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“…It is important that the specular reflectance is reduced to a minimum because it distorts the DRIFT spectrum and lowers the band intensities [47]. During the last years, it has become the most effective technique for studying the processes taking place at the gas-solid interface [48]. Ivanovski et al investigated the region of the OH stretching vibrations of silica gel activated at different temperatures for the purpose of checking the availability of the OH groups for further reaction with 3-aminopropyltrimethoxysilane (APTMS) molecules and whether chemisorption was successful, finding evidence whether chemisorption of APTMS involves all available methoxy groups.…”

Section: Applications Of Molecular Spectroscopy To Current Research Imentioning

confidence: 99%

Fourier Transform Infrared and Raman Characterization of Silica-Based Materials

Capeletti¹,

Zimnoch²

2016

Applications of Molecular Spectroscopy to Current Research in the Chemical and Biological Sciences

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Fourier Transform Infrared and Raman are powerful techniques to evaluate silica and hybrid silica structure. It is possible to evaluate the silica network formation along the hydrolysis and condensation reactions in terms of siloxane rings formation and Si-O(-Si) angle deformation due to the introduction of organic groups, the employed synthetic route or encapsulated species interaction. The siloxane four-or six-membered rings imply in a more rigid or flexible network, respectively, in order to accommodate the organic groups. A structural analysis of the materials is of high importance, since interactions between the encapsulated molecules and the matrix are critical for the device performance, such as sensors. This type of device needs the permeation of an analyte to activate the encapsulated receptor molecules inside the silica structure. Fourier transform infrared spectrometry can be also used to determine parameters of the silica network as a function of the hydrophilicity/hydrophobicity degree and the siloxane ring structure with respect to thin film porosity. This silica structural analysis is reviewed along the text in a tentative of better exploring the data resulting from these powerful techniques. In addition, the functionalization of silica structures by the use of organoalkoxysilanes, which is important to the creation of high-specific materials, can be well described by these two complementary techniques. The Si-C bonds and the maintenance of the organic substituents such as methyl, octyl, octadecyl, vinyl, phenyl, aminopropyl, mercaptopropyl, isocyanatopropyl, iodopropyl, chloropropyl and glicydoxypropyl could be evaluated after the sol-gel synthesis process. The literature regarding silica vibrational spectroscopy is also explored creating a data bank of wave numbers for the most important bonds for different types of silica and hybrid silica materials obtained by different synthetic routes.

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Section: Applications Of Molecular Spectroscopy To Current Research Imentioning

confidence: 99%

Fourier Transform Infrared and Raman Characterization of Silica-Based Materials

Capeletti¹,

Zimnoch²

2016

Applications of Molecular Spectroscopy to Current Research in the Chemical and Biological Sciences

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“…The van der Waals interactions were described using the Grimme's DFT-D2 methods [53]. Grimme and coworkers studied the effects of dispersion correction on the energetics and possible geometries of the complex systems [54][55][56]. The isosurfaces of the highest occupied and the lowest unoccupied molecular orbitals and the adsorption configurations were effectively visualized using the XCrysDen program [57].…”

Section: Methods and Computational Detailsmentioning

confidence: 99%

Molecular design of O3 and NO2 sensor devices based on a novel heterostructured N-doped TiO2/ZnO nanocomposite: a van der Waals corrected DFT study

Abbasi

Sardroodi

2017

J Nanostruct Chem

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We have presented a density functional theory study of the adsorption properties of NO 2 and O 3 molecules on heterostructured TiO 2 /ZnO nanocomposites. The most stable adsorption configurations, adsorption energies and charge transfers were calculated. The electronic properties of the complex TiO 2 /ZnO heterostructures were described using the density of states and molecular orbital analyses. For NO 2 adsorption, it was found that the oxygen atoms preferentially move towards the fivefold coordinated titanium atoms, whereas the nitrogen atom binds to the zinc atom. In the case of O 3 adsorption, the side oxygen atoms bind to the fivefold coordinated titanium sites, and the central oxygen atom does not contribute to the adsorption any longer. Thus, the interaction of NO 2 and O 3 molecules with TiO 2 side of nanocomposite is strongly favored. On the N-doped TiO 2 /ZnO nanocomposites, the adsorption process is more energetically favorable than that on the pristine ones. The N-doped nanocomposites are far more sensitive to gas detection than the undoped ones. In TiO 2 / ZnO nanocomposites, the interactions of gas molecule and TiO 2 are stronger than those between gas molecule and bare TiO 2 nanoparticles, which reveals that ZnO is conducive to the interaction of NO 2 and O 3 molecules with TiO 2 nanoparticles. Our theoretical results suggest multicomponent TiO 2 /ZnO nanocomposite as a potential material for gas sensing application. Graphical AbstractKeywords Interaction Á Density functional theory Á PDOS Á NO 2 Á O 3 Á TiO 2 /ZnO nanocomposite

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“…Employing different basis sets, several computational approaches were used, from density functional theory (DFT) to wavefunction-based methods, to the coupled cluster (CC) level of theory. When modelling molecular complexes, the dispersion forces must be included in the DFT analysis [11,12]; in the present work all the DFT calculations were carried out including the DFT-D3BJ dispersion corrections proposed by Grimme [13,14] and the maug-cc-pVTZ basis set [15].…”

Section: Computational Detailsmentioning

confidence: 99%

The most stable isomer of H2C4-(OCS)2 van der Waals complex: Theory and experiment agree on a structure with C2 symmetry

Barclay

Charmet

Moazzen‐Ahmadi

2019

Chemical Physics Letters

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We report the infrared spectrum of H2C4-(OCS)2 trimer in the region of the 1 fundamental vibration of the OCS monomer. The van der Waals complexes are generated in a supersonic slit-jet apparatus and probed using a rapid-scan tunable diode laser. Both H2C4-(OCS)2 and D2C4-(OCS)2 are studied. Analysis of their spectra establishes that the trimer has C2 point group symmetry. Theoretical calculations performed to find stationary points on the potential energy surface confirm that the observed structure is the most stable form. The experimental rotational parameters are in very good agreement with those computed using double hybrid functionals.

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Adsorption of F2CCFCl on TiO2 nano-powder: Structures, energetics and vibrational properties from DRIFT spectroscopy and periodic quantum chemical calculations

Cited by 29 publications

References 68 publications

Fourier Transform Infrared and Raman Characterization of Silica-Based Materials

Fourier Transform Infrared and Raman Characterization of Silica-Based Materials

Molecular design of O3 and NO2 sensor devices based on a novel heterostructured N-doped TiO2/ZnO nanocomposite: a van der Waals corrected DFT study

The most stable isomer of H2C4-(OCS)2 van der Waals complex: Theory and experiment agree on a structure with C2 symmetry

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