Theoretical study of the azo dyes dissociation by advanced oxidation using Fukui indices. DFT calculations

Elhorri, Abdelkader M.; Belaid, Kumar Djamel; Zouaoui–Rabah, Mourad; Chadli, Redouane

doi:10.1016/j.comptc.2018.03.018

Cited by 17 publications

(5 citation statements)

References 49 publications

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“…The Fukui index barrier was calculated to gauge the reactivity of two dyes under a hydroxyl radical attack, and we observed that its value is lower for metanil yellow than for orange II dyes. A higher barrier dye is more reactive toward radical attacks as observed experimentally . Therefore, we were able to conclude that the degradation mechanism is based on the breaking of azo bonds and is the most reactive region for both dyes.…”

Section: Computational Studysupporting

confidence: 73%

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Kinetic and Computational Study of Degradation of Two Azo Dyes, Metanil Yellow and Orange II, by Iron Oxide Nanoparticles Synthesized Using Hylocereus undatus

et al. 2022

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Wastewater treatment is an unavoidable necessity and requires immediate action with the aim of saving future generations from water crises and ensuring the sustainability of clean and drinkable water. In the present work, green synthesis of iron oxide nanoparticles (IONPs) was carried out from fruit extract of Hylocereus undatus to observe its photocatalytic activity towards two azo dyes, namely, Metanil yellow and Orange II dye. IONPs served as an efficient photocatalyst for the degradation of Metanil yellow dye, and the reaction followed pseudo-first-order kinetics. The effect of the initial dye concentration, amount of photocatalyst added, and effect of pH on photocatalytic degradation of Metanil yellow and Orange II dye using IONPs was studied. The results were compiled to reveal the most effective conditions for degradation to occur. A computational study of two dyes using DFT (Density Functional Theory) calculations were also performed to calculate thermodynamic properties such as the free energy, dipole moment, HOMO–LUMO energy gap, chemical potential, global hardness, softness, global electrophilicity index, ionization potential, electron affinity, etc. These parameters were used to describe the reactivity of dye toward the active photocatalytic species responsible for the degradation of dye. Natural population analysis was also performed, and Fukui indices were also calculated to explain the possible attacking sites of dyes by active photocatalytic species.

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Section: Computational Studysupporting

confidence: 73%

“…A higher barrier dye is more reactive toward radical attacks as observed experimentally. 31 Therefore, we were able to conclude that the degradation mechanism is based on the breaking of azo bonds and is the most reactive region for both dyes.…”

Section: Computational Studymentioning

confidence: 76%

Kinetic and Computational Study of Degradation of Two Azo Dyes, Metanil Yellow and Orange II, by Iron Oxide Nanoparticles Synthesized Using Hylocereus undatus

et al. 2022

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“…First, we calculated dyes geometries by optimizations performed by the long range corrected version of B3LYP using the coulomb-attenuating method CAM-B3LYP functional 30 combined with the 6-31++G(d, p) basis set in the presence of the solvent water using the solvation model cosmo polarizable continuum model CPCM 31,32 . Knowing that the studied dyes are conjugated and charged systems and their eliminations is done in water solvent, it is for this reason that we have chosen the functional and the base mentioned before because they are more descriptive of the electronic parameters according to previous work [33][34][35][36][37] . The geometries obtained were subjected to single point SP calculations in order to calculate the following parameters: total dipole moments in solution µ tot , hardnesses η, chemical potentials µ, electronegativities χ and solvation Gibbs free energies ∆G solv calculated by SMD solvation model 38 .…”

Section: Computational Detailsmentioning

confidence: 99%

“…We have also reported on the Table 2. The Fukui indices barriers 0 k f ∆ in order to valorize the effectiveness of radical attacks on each molecule, these parameters are expressed by the following equation 34 :…”

Section: Analysis Of Global Reactivity Indicesmentioning

confidence: 99%

Dissociation of Basic Dyes by Advanced Oxidation: Theoretical Study by DFT Calculations

2019

Chem Sci Trans

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This work is based on a theoretical study concerning the degradation of basic dyes by advanced oxidation on five basic molecules called as follows: basic red 2 (BR2), basic red 5 (BR5), basic red (BR10), basic violet 5 (BV5) and basic violet 12 (BV12). The purpose of this work is to determine the attack sites most reactive to radical attacks. In other words, the location of the sites which favors the degradation by using the advanced oxidation process. This process is essential in the field of the water depollution. The work was done theoretically by ab initio methods. The calculations were carried out by CAM-B3LYP functional and 6-31++G(d, p) basis set. The exploitation of the results gives the following parameters: local indices of reactivities to radical attacks, global indices of reactivities and transition states. The results obtained from these parameters show the most reactive sites to radical attacks that are in good agreement with the sites determined experimentally. Hence, the majority of the sites were located at the level of the phenazine chromophore constituting the five dyes.

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“…Wastewater could contain many organic compounds that consist of heteroatoms such as nitrogen and phosphorus produced in various industrial processes. − Nitrogen-containing organic compounds could be present in pesticides, insecticides, drugs, dyes, and pharmaceuticals. , Consequently, they could be present in many wastes such as pharmaceutical and textile wastewaters. Additionally, they could also exist in coke plant wastewater .…”

Section: Introductionmentioning

confidence: 99%

Electrolytic Oxidation of 1,8-Diazabicyclo[5.4.0]undec-7-ene in Hot-Compressed Water on a Titanium Electrode

Orak

Yuksel

2020

Ind. Eng. Chem. Res.

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The nitrogen-containing heterocyclic organic compound, 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU), was chosen to prepare a model solution to represent nitrogen-containing industrial waste streams. A hybrid reactor system was designed to combine electrolysis with wet oxidation in hot compressed water using a titanium electrode. The effects of current density, NaOH concentration, and reaction time on DBU and total organic carbon (TOC) removal were investigated via Minitab 18 software to clarify the main and interaction effects. Statistical analysis shows that the NaOH concentration and current density had significant effects on DBU removal. The highest DBU (91.2%) and TOC (45%) removal was observed at the lowest DBU concentration (3 mM) for 90 min of reaction time. Last, the effect of temperature on DBU and TOC removal was investigated. TOC removal was described with the first-order reaction kinetic model. Rate constants were determined as 0.0025, 0.041, and 0.050 min–1 at 200, 240, and 280 °C, respectively. The activation energy was calculated as 79.86 kJ/mol.

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Theoretical study of the azo dyes dissociation by advanced oxidation using Fukui indices. DFT calculations

Cited by 17 publications

References 49 publications

Kinetic and Computational Study of Degradation of Two Azo Dyes, Metanil Yellow and Orange II, by Iron Oxide Nanoparticles Synthesized Using Hylocereus undatus

Kinetic and Computational Study of Degradation of Two Azo Dyes, Metanil Yellow and Orange II, by Iron Oxide Nanoparticles Synthesized Using Hylocereus undatus

Dissociation of Basic Dyes by Advanced Oxidation: Theoretical Study by DFT Calculations

Electrolytic Oxidation of 1,8-Diazabicyclo[5.4.0]undec-7-ene in Hot-Compressed Water on a Titanium Electrode

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