Adsorption study of 4-nitrophenol onto kaolinite (001) surface: A van der Waals density functional study

Santana, E.; Possa, Rosângela Dala; Novais, A.L.F.; Manzoni, Vinícius; Novais, Erico Raimundo Pereira de; Martins, Tiago Carvalho; Gester, Rodrigo; Andrade-Filho, Tarciso

doi:10.1016/j.matchemphys.2021.124887

Cited by 9 publications

(7 citation statements)

References 30 publications

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“…One of the major differences in this configuration compared to (1Ph-NO 2 ) − /Ag 4 @α-TiP is the orientation of the benzene ring relative to the surface of the catalyst (Figure a,b). According to the previous DFT calculations on 4-NP on various adsorbents, the orientation of the 4-NP molecule primarily lies either parallel or perpendicular to the adsorbent surfaces. , The third adsorption possibility through the −NO 2 group [(3Ph-NO 2 ) − /Ag 4 @α-TiP; Figure c] shows that two Ag atoms are attached to both of the O atoms in the −NO 2 group. In this configuration, 4-NP – is located almost perpendicular to the layered α-TiP with the Ag–O bond length and Ag–O–N bond angle of 2.26 Å and 113°, respectively.…”

Section: Resultsmentioning

confidence: 93%

“…According to the previous DFT calculations on 4-NP on various adsorbents, the orientation of the 4-NP molecule primarily lies either parallel or perpendicular to the adsorbent surfaces. 74,75 The third adsorption possibility through the −NO 2 group [(3Ph-NO 2 ) − /Ag 4 @α-TiP; , it is reasonable to assume that 4-NP/4-NP − binds to the Ag@α-TiP catalyst used in the experiment in multiple configurations similar to those described here.…”

Section: Catalytic and Photocatalytic Reduction Of 4-npmentioning

confidence: 94%

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Catalytic Reduction of 4-Nitrophenol to 4-Aminophenol Using Ag@α-Ti(HPO₄)₂·H₂O: Experimental and Computational Studies

Thanthrige

Baltrušaitis

Palliyaguru

et al. 2022

Ind. Eng. Chem. Res.

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A simple hydrothermal method was developed for the synthesis of Ag supported on α-titanium bismonohydrogen orthophosphate monohydrate, Ag@α-Ti(HPO4)2·H2O (Ag@α-TiP), using ilmenite (FeTiO3) mineral sand. The prepared nanoparticles (NPs) were characterized using powder X-ray diffraction, high-resolution transmission electron microscopy, energy-dispersive spectroscopy, X-ray photoelectron spectroscopy, and diffuse-reflectance spectroscopy. The catalytic efficiency of Ag@α-TiP NPs in the reduction of 4-nitrophenol (4-NP) to 4-aminophenol with sodium borohydride (NaBH4) in the presence/absence of ultraviolet–visible (UV–vis) radiation was examined. The reduction rate increased when Ag@α-TiP was present in the reaction mixture. The catalytic efficiency was further enhanced when the reaction mixture was exposed to UV–vis light. An ab initio molecular dynamic approach, coupled with slab model density functional theory (DFT) calculations, was used to find the optimal geometry for the model catalyst Ag4@α-TiP. The formation enthalpies and binding geometries for 4-NP and 4-nitrophenolate ion (4-NP–) on Ag4@α-TiP were calculated using DFT.

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Section: Resultsmentioning

confidence: 93%

Section: Catalytic and Photocatalytic Reduction Of 4-npmentioning

confidence: 94%

Catalytic Reduction of 4-Nitrophenol to 4-Aminophenol Using Ag@α-Ti(HPO₄)₂·H₂O: Experimental and Computational Studies

Thanthrige

Baltrušaitis

Palliyaguru

et al. 2022

Ind. Eng. Chem. Res.

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“…The modification of CTAB changes the hydrophilic properties of La@D. The modified material changes from hydrophilic to hydrophobic. Hydrophobic materials are more easily adsorbed by nitrophenol. , Furthermore, as the amount of CTAB increases, the hydrophobicity and adsorption property increase.…”

Section: Resultsmentioning

confidence: 99%

“…P-nitrophenol (PNP) is commonly utilized as an intermediate in dye production and has the potential to induce harm to the nervous system, as well as the liver and kidneys. 9 Therefore, organic pollutant molecules must be removed before entering natural water bodies to protect the environment. 10 The removal of organic pollutants from water bodies has attracted the interest of researchers.…”

Section: Introductionmentioning

confidence: 99%

Cetyltrimethylammonium Bromide-Modified Laponite@Diatomite Composites for Enhanced Adsorption Performance of Organic Pollutants

Dai,

Liu,

Yang

et al. 2024

Langmuir

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This work aims to enhance the adsorption performance of Laponite @diatomite for organic pollutants by modifying it with cetyltrimethylammonium bromide (CTAB). The microstructure and morphology of the CTAB-modified Laponite @ diatomite material were characterized using SEM, XRD, FTIR, BET, and TG. Furthermore, the influences of key parameters, containing pH, adsorbent dosage, reaction time, and reaction temperature, on the adsorption process were investigated. The kinetics, thermodynamics, and isotherm models of the adsorption process were analyzed. Finally, potential adsorption mechanisms were given based on the characterization. The research findings indicate that CTAB-La@D exhibits good adsorption performance toward Congo red (CR) over a broad pH range. The maximum adsorption capacity of CR was 451.1 mg/g under the optimum conditions (dosage = 10 mg, contact time = 240 min, initial CR concentration = 100 mg/L, temperature = 25 °C, and pH = 7). The adsorption process conformed to the pseudo-second-order kinetic model, and the adsorption isotherms indicated that the adsorption process of CR was more in line with the Langmuir model, and it was physical adsorption. Thermodynamic analysis illustrates that the adsorption process is exothermic and spontaneous. Additionally, the mechanisms of electrostatic adsorption and hydrophobic effect adsorption of CR were investigated through XPS and FTIR analysis. This work provides an effective pathway for designing high-performance adsorbents for the removal of organic dye, and the synthesized materials hold great capability for practical utilization in the treatment of wastewater.

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“…The Partial Density of States (PDOS) is a function that brings reliable information about the electronic structure of the material [78][79][80][81][82][83]. To understand the individual contributions of specific atoms to PDOS and how their contributions change when those atoms are within a chemical group, the O and N atoms were analyzed individually, and their results were plotted against the chemical group curves as Azo (−N=N−), SO 2 , C rings, SO 3 Na(Position 1), and SO 3 Na(Position 2).…”

Section: Pdos Analysismentioning

confidence: 99%

A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections

et al. 2022

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An experimental and theoretical study based on DFT/TD-DFT approximations is presented to understand the nature of electronic excitations, reactivity, and NLO properties of reactive orange 16 dye (RO16), an azo chromophore widely used in textile and pharmacological industries. The results show that the solvent has a considerable influence on the electronic properties of the material. According to experimental results, the absorption spectrum is noticed by four intense transitions, which have been identified as π → π * states using TD-DFT calculations. However, the TD-DFT

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Adsorption study of 4-nitrophenol onto kaolinite (001) surface: A van der Waals density functional study

Cited by 9 publications

References 30 publications

Catalytic Reduction of 4-Nitrophenol to 4-Aminophenol Using Ag@α-Ti(HPO₄)₂·H₂O: Experimental and Computational Studies

Catalytic Reduction of 4-Nitrophenol to 4-Aminophenol Using Ag@α-Ti(HPO₄)₂·H₂O: Experimental and Computational Studies

Cetyltrimethylammonium Bromide-Modified Laponite@Diatomite Composites for Enhanced Adsorption Performance of Organic Pollutants

A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections

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Adsorption study of 4-nitrophenol onto kaolinite (001) surface: A van der Waals density functional study

Cited by 9 publications

References 30 publications

Catalytic Reduction of 4-Nitrophenol to 4-Aminophenol Using Ag@α-Ti(HPO4)2·H2O: Experimental and Computational Studies

Catalytic Reduction of 4-Nitrophenol to 4-Aminophenol Using Ag@α-Ti(HPO4)2·H2O: Experimental and Computational Studies

Cetyltrimethylammonium Bromide-Modified Laponite@Diatomite Composites for Enhanced Adsorption Performance of Organic Pollutants

A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections

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Product

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Catalytic Reduction of 4-Nitrophenol to 4-Aminophenol Using Ag@α-Ti(HPO₄)₂·H₂O: Experimental and Computational Studies

Catalytic Reduction of 4-Nitrophenol to 4-Aminophenol Using Ag@α-Ti(HPO₄)₂·H₂O: Experimental and Computational Studies