Factors affecting the relation between stretching frequencies and bond lengths. Diatomic and polyatomic species without adjustable fitting parameters

Zavitsas, Andreas A.

doi:10.1016/j.saa.2015.07.021

Cited by 7 publications

(3 citation statements)

References 20 publications

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“…Hereupon, the displacements were 1.5 cm –1 from pure Ag 3 PO 4 to 0.5%W and 1.2 cm –1 from the latter to 1%W samples. Based on Badger’s rule improved by Herschbach and Laurie, the bond length and vibrational frequency of a stretching mode has an inversely linear correlation, i.e., the longer the bond length, the lower the vibrational frequency. − These results were clearly observed in the experimental Raman spectra of the samples, indicating the introduction of W as a substitutional dopant in the Ag 3 PO 4 structure. According to our theoretical calculations previously described in the XRD section, the introduction of W into the Ag 3 PO 4 structure resulted in longer bond lengths of [PO 4 ] clusters, which corroborates the observed displacement of the A 1 Raman band to lower frequencies.…”

Section: Resultsmentioning

confidence: 87%

Rational Design of W-Doped Ag₃PO₄ as an Efficient Antibacterial Agent and Photocatalyst for Organic Pollutant Degradation

et al. 2020

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Bacterial and organic pollutants are major problems with potential adverse impacts on human health and the environment. A promising strategy to alleviate these impacts consists in designing innovative photocatalysts with a wider spectrum of application. In this paper, we report the improved photocatalytic and antibacterial activities of chemically precipitated Ag 3 PO 4 microcrystals by the incorporation of W at doping levels 0.5, 1, and 2 mol %. The presence of W directly influences the crystallization of Ag 3 PO 4 , affecting the morphology, particle size, and surface area of the microcrystals. Also, the characterization via experimental and theoretical approaches evidenced a high density of disordered [AgO 4 ], [PO 4 ], and [WO 4 ] structural clusters due to the substitution of P 5+ by W 6+ into the Ag 3 PO 4 lattice. This leads to new defect-related energy states, which decreases the band gap energy of the materials (from 2.27 to 2.04 eV) and delays the recombination of e′–h • pairs, leading to an enhanced degradation process. As a result of such behaviors, W-doped Ag 3 PO 4 (Ag 3 PO 4 :W) is a better visible-light photocatalyst than Ag 3 PO 4 , demonstrated here by the photodegradation of potential environmental pollutants. The degradation of rhodamine B dye was 100% in 4 min for Ag 3 PO 4 :W 1%, and for Ag 3 PO 4 , the obtained result was 90% of degradation in 15 min of reaction. Ag 3 PO 4 :W 1% allowed the total degradation of cephalexin antibiotic in only 4 min, whereas pure Ag 3 PO 4 took 20 min to achieve the same result. For the degradation of imidacloprid insecticide, Ag 3 PO 4 :W 1% allowed 90% of degradation, whereas Ag 3 PO 4 allowed 40%, both in 20 min of reaction. Moreover, the presence of W-dopant results in a 16-fold improvement of bactericidal performance against methicillin-resistant Staphylococcus aureus . The outstanding results using the Ag 3 PO 4 :W material demonstrated its potential multifunctionality for the control of organic pollutants and bacteria in environmental applications.

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Section: Resultsmentioning

confidence: 87%

Rational Design of W-Doped Ag₃PO₄ as an Efficient Antibacterial Agent and Photocatalyst for Organic Pollutant Degradation

et al. 2020

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“…The inverse correlation between bond lengths and stretching frequencies has been established in many polyatomic species, solids containing hydroxyls and adsorbed hydroxyls . For a given kind of bond, the shorter the bond, the stiffer it is and, so, the higher the stretching frequency.…”

Section: Simulationsmentioning

confidence: 99%

Interplay between Single and Cooperative H₂ Adsorption in the Saturation of Defect Sites at MgO Nanocubes

et al. 2018

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The configurations associated with reversible and irreversible adsorption of hydrogen on MgO escape consensus. Here, we report the dissociation of H 2 on MgO nanocubes, which was examined by combining Fourier transform infrared spectroscopy and density functional theory (DFT)-based simulations. We found that the use of ultrahigh vacuum is essential for identifying the very first adsorption stages. Hydrogen pressure was varied from 10 −8 mbar to near ambient, resulting in IR spectra of richer complexity than in current state of the art. Models with oxygen at regular corners (O 3C) and Mg at inverse corners (Mg IC) were identified to be the most reactive and to split H 2 irreversibly already in the lowest pressure regime (P H 2 < 10 −3 mbar). The continuous increase in intensity of the corresponding IR bands (3712/1140 cm −1) in the intermediate range of pressures (10 −3 −1 mbar), along with the appearance of bands at 3605/1225 cm −1 , was demonstrated to stem from cooperative adsorption mechanisms, which could be therefore considered as the main origin of irreversible hydrogen adsorption. At P H 2 > 1 mbar, fully reversible adsorption was shown to occur at O 4C (either on mono-or diatomic steps) and Mg 3C sites. Another OH/MgH couple (3697/1030 cm −1) that became reinforced at high P H 2 but remained stable upon pumping was correlated to O 3C and Mg IC in multiatomic steps. The difference in adsorption and desorption sequences confirmed the proposed cooperative adsorption of H 2 molecules. Our study provides new insights into the mechanisms that can be beneficial for understanding the chemistry of H 2 and other hydrogen-containing molecules, such as CH 4 , on oxide surfaces, but also for the advancement of hydrogen-storage technologies.

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“…As shown in table 1, the stretching frequency increasing with gamma doses which affirms the increasing of the bond strength and the decreasing of the bond length. Thus, the stretching frequency increases as the bond length decreases [70]. Figure 13 illustrates the relation between (n 2 ) and (λ 2 ) according to [71].…”

Section: Dispersion Parameters: Oscillator and Dispersion Energiesmentioning

confidence: 97%

Gamma radiation induced variation in structure formation and optical characteristics of evaporated tris [2-phenylpyridinato-C₂,N]iridium(III) films prepared by electron beam evaporator in photovoltaic applications

Elesh

El-Damhogi²,

Mohammed³

2023

Phys. Scr.

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This study fabricates novel tris (2-phenylpyridinato-C2, N] iridium III thin films using an electron beam evaporator and investigates their structure formation, surface morphology, and linear/nonlinear optical properties. The structural features of thin films were examined using Fourier Transform spectroscopy (FTIR), X-ray diffraction (XRD), Scanning Electron Microscope (SEM). The optical characteristics for various doses of gamma radiation (3 kGy, 6 kGy and 9kGy) were investigated using a UV-Vis-NIR spectrophotometer in the wavelength range from 200 nm to 2500 nm. In addition, the values of fundamental energy gap (Efundamental) values showed a reduction from 2.30 to 1.92 eV and urbach energy increasing from 0.23 to 0.30 when the deposited film irradiated for 9 kGy. The third-order nonlinear susceptibility ( ), the nonlinear absorption coefficient ( ) and the nonlinear refractive index ( ) were determined for all gamma doses. Furthermore, The optical electronegativity ( ), the first moment ( ), the second moments of optical spectra ( ), the oscillator strength (f), the dispersion energy ( ), infinite dielectric constant ( ),oscillator energy ( ), the lattice dielectric constant ( ), and to the effective mass for as-deposited film are calculated as : 1.860, 17.29, 300.20, 0.9960 (eV)2, 4.15 eV, 4.52, 1.18 eV, 5.58, and 8.86 x1059 kg−1 m−3 respectively. The high values of ( ) for as-deposited and irradiated are essential for the creation of low power devices for nonlinear optical applications involving ultrafast switches, optical computers, and ultra-pulsed lasers.

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Factors affecting the relation between stretching frequencies and bond lengths. Diatomic and polyatomic species without adjustable fitting parameters

Cited by 7 publications

References 20 publications

Rational Design of W-Doped Ag₃PO₄ as an Efficient Antibacterial Agent and Photocatalyst for Organic Pollutant Degradation

Rational Design of W-Doped Ag₃PO₄ as an Efficient Antibacterial Agent and Photocatalyst for Organic Pollutant Degradation

Interplay between Single and Cooperative H₂ Adsorption in the Saturation of Defect Sites at MgO Nanocubes

Gamma radiation induced variation in structure formation and optical characteristics of evaporated tris [2-phenylpyridinato-C₂,N]iridium(III) films prepared by electron beam evaporator in photovoltaic applications

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Factors affecting the relation between stretching frequencies and bond lengths. Diatomic and polyatomic species without adjustable fitting parameters

Cited by 7 publications

References 20 publications

Rational Design of W-Doped Ag3PO4 as an Efficient Antibacterial Agent and Photocatalyst for Organic Pollutant Degradation

Rational Design of W-Doped Ag3PO4 as an Efficient Antibacterial Agent and Photocatalyst for Organic Pollutant Degradation

Interplay between Single and Cooperative H2 Adsorption in the Saturation of Defect Sites at MgO Nanocubes

Gamma radiation induced variation in structure formation and optical characteristics of evaporated tris [2-phenylpyridinato-C2,N]iridium(III) films prepared by electron beam evaporator in photovoltaic applications

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Product

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Rational Design of W-Doped Ag₃PO₄ as an Efficient Antibacterial Agent and Photocatalyst for Organic Pollutant Degradation

Rational Design of W-Doped Ag₃PO₄ as an Efficient Antibacterial Agent and Photocatalyst for Organic Pollutant Degradation

Interplay between Single and Cooperative H₂ Adsorption in the Saturation of Defect Sites at MgO Nanocubes

Gamma radiation induced variation in structure formation and optical characteristics of evaporated tris [2-phenylpyridinato-C₂,N]iridium(III) films prepared by electron beam evaporator in photovoltaic applications