Pyrrole adsorption on aluminum nitride nanotubes on DFT data

Noei, Maziar; Ebrahimikia, Maryam; Molaei, Nazanin; Ahadi, Maryam; Salan, Ali Akbar; Moradi, Omid

doi:10.1134/s0036024416110182

Cited by 7 publications

(2 citation statements)

References 22 publications

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“…Employing different concentrations of Mg-doped TiO 2 varying from 0.04 to 0.44 g L -1 , the effect of initial concentration of the pollutants varying from 10 to 50 mg L -1 and the initial concentration of oxidant such as potassium peroxodisulfate and hydrogen peroxide varying from 1 to 7 mM in pH range of 2.0-12.0 in the presence of UV light [36][37][38][39][40].…”

Section: Degradation Optimum Conditionsmentioning

confidence: 99%

Preparation of Mg-doped TiO2 nanoparticles for photocatalytic degradation of some organic pollutants

Giahi¹,

Pathania²,

Agarwal³

et al. 2019

Studia UBB Chemia

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In this study, the sol-gel method was used to prepare Mgdoped TiO2 nanoparticles from titanium tetraisopropoxide and magnesium sulfate as the dopant precursors. Mg-doped TiO2 shows the formation of anatase phase with polyhedral and spherical particles with an average size of 25-30 nm. X-ray diffraction, X-ray photoelectron spectroscopy, transmission electron microscopy and photoluminescence were used to characterize the prepared material. The photocatalytic degradation performance of rhodamine B, nonylphenol ethoxylates, pseudoephedrine hydrochloride, and nicotine on Mg-doped TiO2 was studied under UV irradiation. The photocatalytic degradation shows that 98.92, 98.00, 98.00 and 97.95% of rhodamine B, nonylphenol ethoxylates, pseudoephedrine hydrochloride, and nicotine was decomposed by Mg-doped TiO2, respectively.

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Section: Degradation Optimum Conditionsmentioning

confidence: 99%

Preparation of Mg-doped TiO2 nanoparticles for photocatalytic degradation of some organic pollutants

Giahi¹,

Pathania²,

Agarwal³

et al. 2019

Studia UBB Chemia

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“…Currently, theoretical studies stand for the high and eye‐catching stability of AlN nanostructures through density functional theory (DFT) calculations among which fullerene‐like‐like clusters of (AlN) n ( n = 2–41) are energetically considered to be the most stable cluster in this family that can be a promising inorganic fullerene like cage 5,12 . Because of the electronic and optical properties, AlN nanostructures have been reported as suitable candidates for detection and removal of the toxic gases 13,14 . For instance, the pure Al 12 N 12 fullerene‐like indicates outstanding performance in hydrogen storage 15 with a gravimetric density of hydrogen of 4.7 wt%.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of sarin and chlorosarin onto the Al₁₂N₁₂ and Al₁₂P₁₂ nanoclusters: DFT and TDDFT calculations

Sedighi

Baei

Javan

et al. 2020

Surface & Interface Analysis

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This study provides details of the electronic and optical structures and binding energies of sarin (SF) and chlorosarin (SC) with Al-N and Al-P surfaces of Al 12 N 12 and Al 12 P 12 nanoclusters in the gas phase. The adsorption mechanism of SF and SC on these nanoclusters containing the Al 3+ central cation was studied. Optimized geometries and thermodynamic parameters of SF and SC adsorption complexes were calculated. SF and SC are chemisorbed on these nanoclusters because of the formation of P OÁÁÁAl bonds. The chemical bond is formed between an oxygen atom of SF and SC and an aluminum atom of fullerene-likes (chemisorption). However, the binding energies of the complexes with the Al 12 N 12 nanocluster are larger than these values for the Al 12 P 12 nanocluster. The interaction enthalpy and Gibbs free energy of all studied systems were found to be negative. We can conclude that SF and SC will be adsorbed preferably on Al 12 N 12 nanocluster.

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Adsorption behavior of HFCO and COF2 gasses on pristine, Al-doped, and N-doped (8, 0) single-wall carbon nanotubes and pristine aluminum nitride nanotube: A first-principles study

Ghafari,

Mohammadi-Manesh,

Kalantari Fotooh

2024

Journal of Fluorine Chemistry

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Pyrrole adsorption on aluminum nitride nanotubes on DFT data

Cited by 7 publications

References 22 publications

Preparation of Mg-doped TiO2 nanoparticles for photocatalytic degradation of some organic pollutants

Preparation of Mg-doped TiO2 nanoparticles for photocatalytic degradation of some organic pollutants

Adsorption of sarin and chlorosarin onto the Al₁₂N₁₂ and Al₁₂P₁₂ nanoclusters: DFT and TDDFT calculations

Adsorption behavior of HFCO and COF2 gasses on pristine, Al-doped, and N-doped (8, 0) single-wall carbon nanotubes and pristine aluminum nitride nanotube: A first-principles study

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Pyrrole adsorption on aluminum nitride nanotubes on DFT data

Cited by 7 publications

References 22 publications

Preparation of Mg-doped TiO2 nanoparticles for photocatalytic degradation of some organic pollutants

Preparation of Mg-doped TiO2 nanoparticles for photocatalytic degradation of some organic pollutants

Adsorption of sarin and chlorosarin onto the Al12N12 and Al12P12 nanoclusters: DFT and TDDFT calculations

Adsorption behavior of HFCO and COF2 gasses on pristine, Al-doped, and N-doped (8, 0) single-wall carbon nanotubes and pristine aluminum nitride nanotube: A first-principles study

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Adsorption of sarin and chlorosarin onto the Al₁₂N₁₂ and Al₁₂P₁₂ nanoclusters: DFT and TDDFT calculations