A combined experimental and theoretical investigation of the adsorption of 4-Nitrophenol on activated biocarbon using DFT method

Supong, Aola; Bhomick, Parimal Chandra; Sinha, Upasana Bora; Sinha, Dipak

doi:10.1007/s11814-019-0382-z

Cited by 14 publications

(10 citation statements)

References 58 publications

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“…Isolated Structures of the Activated Carbon and the Pollutants. The AC model used in our study was extracted from the armchair mode of pyrene collected in the Gaussian database 5 by unsaturating the upper side carbon atoms to get the C 16 H 6 bulk. The resulting structure of geometry optimization is shown in Figure 1.…”

Section: Resultsmentioning

confidence: 99%

“…Particular attention is paid to the role of water and the effect of the atmosphere humidity on the efficiency of solid materials for gas capture. In many theoretical studies, , this effect is taken into account using more or less sophisticated electrostatic models. However, as already explained, these models neglect effects such as coadsorption and do not well describe molecular distortions due to humidity.…”

Section: Resultsmentioning

confidence: 99%

“…A variety of NPAHs, the nitrophenols, are worthy hazardous pollutants found in our daily life. , They can be synthesized by following photochemical reactions between benzene and nitrogen monoxide in highly polluted air. Even at low concentrations and due to their structure and physicochemical properties, they are able to contribute to the diver’s effect on aquatic fauna and flora because they contribute significantly to water contamination.…”

Section: Introductionmentioning

confidence: 99%

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The Role of Water in the Adsorption of Nitro-Organic Pollutants on Activated Carbon

Adjal,

Timón,

Guechtouli

et al. 2023

J. Phys. Chem. A

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The density functional theory (DFT) is applied to theoretically study the capture and storage of three different nitro polycyclic aromatic hydrocarbons, 4-nitrophenol, 2-nitrophenol, and 9-nitroanthracene by activated carbon, with and without the presence of water. These species are pollutants derived from vehicle and industry emissions. The modeling of adsorption is carried out at the molecular level using a high-level density functional theory with the B3LYP-GD(BJ)/6-31+G(d,p) level of theory. The adsorption energies of polluting gases considered isolated and in a humid environment are compared to better understand the role of water. The calculations reveal different possible pathways involving the formation of chemical bonds between adsorbent and adsorbate on the formation of intermolecular van der Waals interactions. The negative adsorption energy on AC for the three species is obtained when they are treated individually and in mixture with H2O. The basis-set superposition error, estimated using the counterpoise correction, varies the adsorption energies by 2–13%. Dispersion effects were also taken into account. The adsorption energy ranges from −10 to −414 kJ/mol suggesting a diversity of pathways. The resulting analysis suggests three preferred pathways for capture. The main pathway is physical interaction due to π–π stacking. Other means are capture due to the formation of hydrogen bonds resulting from water adsorbed on the surface and the simultaneous adsorption of pollutant and water where water can act as a link that promotes adsorption. The thermodynamic properties give a clue to the most eco-friendly approaches for molecular adsorption.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

The Role of Water in the Adsorption of Nitro-Organic Pollutants on Activated Carbon

Adjal,

Timón,

Guechtouli

et al. 2023

J. Phys. Chem. A

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“…[22] Therefore, ions or molecules with lowest energy conformers were used for the COSMO-RS calculations because of our previous work showed that lowest energy conformer has given best predictions. [23] The From the experimental data, apparent molar volumes, apparent molar volume at infinity dilution, limiting molar expansibility, isentropic compressibility, apparent molar isentropic compressibility and relative viscosity was predicted by using Redlich-Mayer and Jones-Dole equations, respectively. The results were used to determine the ionic/molecular interactions such as ionion or solvent-ion or solvent-solvent, the effect of anions on volumetric, acoustic and viscometric properties of binary solutions.…”

Section: Introductionmentioning

confidence: 99%

“…The program, COSMOtherm and BP_TZVP_C30_1701 (COSMOlogic GmbH & Co KG, Leverkusen, Germany) model was employed to calculate the statistical thermodynamic data, energy gaps, sigma profile and solubility of ILs with molecular solvents [22] . Therefore, ions or molecules with lowest energy conformers were used for the COSMO‐RS calculations because of our previous work showed that lowest energy conformer has given best predictions [23] …”

Section: Introductionmentioning

confidence: 99%

Investigation of Anion Structural Effects on Solute‐Solvent Interactions of Ionic Liquids with DMF by Volumetric, Acoustic, Viscometric Properties and COSMO‐RS Calculations

et al. 2021

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This study reveals that the effect of anion structures on solvent‐solute interactions by analysis of sophisticated thermophysical properties of ionic liquids (ILs) with molecular solvent. Three imidazolium based ILs (1‐octyl‐3‐methylimidazolium) [Omim][NTf2], [Omim][PF6] and [Omim][SCN] were synthesized, characterized and measured the thermophysical properties such as density (ρ) sound speed (u) and viscosity (η) of all ILs with DMF as solvent for binary mixture at various conditions. Furthermore, various derived thermophysical propertiesVΦα , κs,Φ, κΦα and ηr, were calculated from experimental data. The type of interactions such as IL‐IL or IL‐solvent or solvent‐solvent are occurred among the component molecules were estimated from the empirical parameters and COSMO−Rs computational study. The obtained results show that the size of anion is governing the volumetric, acoustic and viscometric properties of the studied ILs with DMF.

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Insight into the effect of alkali treatment on enhancing adsorptivity of activated carbon for HCl removal in H2 feedstock

et al. 2022

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The removal of contaminated HCl gas in the petrochemical plants is essential to prevent corrosion problems, catalysts poisoning, and downstream contamination. Alkali-treated activated carbon (AC) was proposed as an effective adsorbent for HCl removal. Understanding the underlying mechanism of HCl adsorption on modified AC is key to design promising strategies for removal of HCl and other chlorinated hydrocarbon gases in the H2 feedstock. Here, a combined experimental and computational approach was used to study the role of alkali treatment on the adsorption behavior of HCl on the AC surfaces. We find that an interplay between alkali ions and oxygen-containing functional groups on the AC surface plays a crucial role in stabilizing the adsorbed HCl. The origin of such stable adsorbed configurations can be attributed to the dissociative adsorption of HCl leading to a formation of low energy species such as water, OH– and Cl– anions. These anions are electrostatically stabilized by the alkali ions resulting in a strong adsorption of −3.61 eV and −3.69 eV for Na+ and K+, respectively. Close investigation on charge analysis reveals that the epoxy functional group facilitates adsorbent-surface charge transfer where O and Cl atoms gain more charges of 0.37 e and 0.58 e which is in good correlation with the improved adsorption strength. The calculated results are consistence with the experimental observations that the Langmuir adsorptivity has been enhanced upon alkali modification. The maximum adsorption capacity of AC has been improved approximately by 4 times from 78.9 to 188.9 mg/g upon treatment.

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A combined experimental and theoretical investigation of the adsorption of 4-Nitrophenol on activated biocarbon using DFT method

Cited by 14 publications

References 58 publications

The Role of Water in the Adsorption of Nitro-Organic Pollutants on Activated Carbon

The Role of Water in the Adsorption of Nitro-Organic Pollutants on Activated Carbon

Investigation of Anion Structural Effects on Solute‐Solvent Interactions of Ionic Liquids with DMF by Volumetric, Acoustic, Viscometric Properties and COSMO‐RS Calculations

Insight into the effect of alkali treatment on enhancing adsorptivity of activated carbon for HCl removal in H2 feedstock

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