scholarly journals Experimental and Density Functional Theory (DFT): a Dual Approach for the Adsorption of Cd (II) Ion from Aqueous Solution by Starch-Based Activated Carbon

2021 ◽  
Author(s):  
Saad Melhi ◽  
Saeed Ullah Jan ◽  
Adnan Ali Khan ◽  
Khan Badshah ◽  
Saeed Ullah ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Activated Carbon ◽  
Industrial Wastewater ◽  
Active Sites ◽  
Density Functional ◽  
Functional Theory ◽  
Dual Approach ◽  
The Density Functional Theory ◽  
Synthetic Solution ◽  
Ft Ir

Cadmium (II) contamination in the environment is an emerging problem due to its acute toxicity and mobility, so it is very urgent to remove this species from industrial wastewater before it is discharged into the environment. Thus, a starch-based activated carbon (AC) with a specific surface area of 1600 m2g-1 is used as an adsorbent for the capturing of toxic Cadmium (II) ions from synthetic solution. The sorbent is characterized by BET, SEM, TEM, XRD, FT-IR, TGA, and zeta potential. The maximum uptake (284 mg g-1) of Cadmium (II) ion is obtained at pH 6. The thermodynamics parameters like ∆G, ∆H, ΔS are found to be -17.42 kJmol-1, 6.49 kJ mol-1, and 55.66 Jmol-1K-1 respectively, revealing that the adsorption mechanism is endothermic, spontaneous, and feasible. The experimental data follows the D-R and Langmuir models well. The mass transfer is controlled by pseudo 2nd order kinetics. Furthermore, the density functional theory simulations demonstrate that the activated carbon strongly interacted with the Cd (II) ion through its various active sites. The adsorption energy noted for all interactive sites is highly negative (-0.45 eV to -10.03 eV), which shows that the adsorption process is spontaneous and stable which is in agreement with the experimental thermodynamics analysis.

scholarly journals Batch Adsorption, Kinetics, and DFT study of Cd(II) Ion From Aqueous Solution By Low-Cost Starch-Based Activated Carbon

2021 ◽  
Author(s):  
Saad Melhi alsehri ◽  
Bushra Bostan ◽  
Saeed Ullah Jan ◽  
Adnan Ali Khan ◽  
Khan Badsha ◽  
...  
Keyword(s):  
Activated Carbon ◽  
Industrial Wastewater ◽  
Active Sites ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Low Cost ◽  
Batch Adsorption ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Ft Ir

Cadmium(II) contamination in the environment is an emerging problem due to its acute toxicity and mobility, so it is very urgent to remove this species from industrial wastewater before it is discharged into the environment. Thus, a starch-based activated carbon (AC) with a specific surface area of 1600 m2g-1 is used as an adsorbent for the capturing of toxic cadmium(II) ions from synthetic solutions. The sorbent is characterized by BET, SEM, TEM, XRD, FT-IR, TGA, and zeta potential. The maximum uptake (284 mg g-1) of Cadmium(II) ion is obtained at pH 6. The thermodynamic parameters like ∆G, ∆H, ΔS are found to be -17.42 kJmol-1, 6.49 kJ mol-1, and 55.66 Jmol-1K-1 respectively, revealing that the adsorption mechanism is endothermic, spontaneous, and feasible. The experimental data follows the D-R and Langmuir models well. The mass transfer is controlled by pseudo 2nd order kinetics. Furthermore, the density functional theory simulations demonstrate that the activated carbon strongly interacted with the Cd(II) ion through its various active sites. The adsorption energy noted for all interactive sites is highly negative (-0.45 eV to -10.03 eV), which shows that the adsorption process is spontaneous and stable which is in agreement with the experimental thermodynamics analysis.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

scholarly journals Study on the adsorption selection of CH$$_4$$ on CuO (110) versus (111) surfaces: a density functional theory study

2021 ◽  
Vol 3 (4) ◽  
Author(s):  
Long Lin ◽  
Linwei Yao ◽  
Shaofei Li ◽  
Zhengguang Shi ◽  
Kun Xie ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Adsorption Capacity ◽  
Active Sites ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Density Functional Theory Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Strong Adsorption ◽  
Selection Of

AbstractFinding the active sites of suitable metal oxides is a key prerequisite for detecting CH$$_4$$ 4 . The purpose of the paper is to investigate the adsorption of CH$$_4$$ 4 on intrinsic and oxygen-vacancies CuO (111) and (110) surfaces using density functional theory calculations. The results show that CH$$_4$$ 4 has a strong adsorption energy of −0.370 to 0.391 eV at all site on the CuO (110) surface. The adsorption capacity of CH$$_4$$ 4 on CuO (111) surface is weak, ranging from −0.156 to −0.325 eV. In the surface containing oxygen vacancies, the adsorption capacity of CuO surface to CH$$_4$$ 4 is significantly stronger than that of intrinsic CuO surface. The results indicate that CuO (110) has strong adsorption and charge transfer capacity for CH$$_4$$ 4 , which may provide experimental guidance.

scholarly journals Study on the interaction between catechin and cholesterol by the density functional theory

2020 ◽  
Vol 18 (1) ◽  
pp. 357-368
Author(s):  
Kaiwen Zheng ◽  
Kai Guo ◽  
Jing Xu ◽  
Wei Liu ◽  
Junlang Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Charge Transfer ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Micelle Formation ◽  
Aromatic Rings ◽  
Hydrogen Bond Interaction ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractCatechin – a natural polyphenol substance – has excellent antioxidant properties for the treatment of diseases, especially for cholesterol lowering. Catechin can reduce cholesterol content in micelles by forming insoluble precipitation with cholesterol, thereby reducing the absorption of cholesterol in the intestine. In this study, to better understand the molecular mechanism of catechin and cholesterol, we studied the interaction between typical catechins and cholesterol by the density functional theory. Results show that the adsorption energies between the four catechins and cholesterol are obviously stronger than that of cholesterol themselves, indicating that catechin has an advantage in reducing cholesterol micelle formation. Moreover, it is found that the molecular interactions of the complexes are mainly due to charge transfer of the aromatic rings of the catechins as well as the hydrogen bond interactions. Unlike the intuitive understanding of a complex formed by hydrogen bond interaction, which is positively correlated with the number of hydrogen bonds, the most stable complexes (epicatechin–cholesterol or epigallocatechin–cholesterol) have only one but stronger hydrogen bond, due to charge transfer of the aromatic rings of catechins.

scholarly journals Density Functional Theory and Molecular Docking Investigations of the Chemical and Antibacterial Activities for 1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3631
Author(s):  
Ahmed M. Deghady ◽  
Rageh K. Hussein ◽  
Abdulrahman G. Alhamzani ◽  
Abeer Mera
Keyword(s):  
Density Functional Theory ◽  
Antibacterial Activity ◽  
Molecular Docking ◽  
Carbonyl Group ◽  
Active Sites ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Basis Set ◽  
Molecular Docking Study ◽  
Functional Theory

The present investigation informs a descriptive study of 1-(4-Hydroxyphenyl) -3-phenylprop-2-en-1-one compound, by using density functional theory at B3LYP method with 6-311G** basis set. The oxygen atoms and π-system revealed a high chemical reactivity for the title compound as electron donor spots and active sites for an electrophilic attack. Quantum chemical parameters such as hardness (η), softness (S), electronegativity (χ), and electrophilicity (ω) were yielded as descriptors for the molecule’s chemical behavior. The optimized molecular structure was obtained, and the experimental data were matched with geometrical analysis values describing the molecule’s stable structure. The computed FT-IR and Raman vibrational frequencies were in good agreement with those observed experimentally. In a molecular docking study, the inhibitory potential of the studied molecule was evaluated against the penicillin-binding proteins of Staphylococcus aureus bacteria. The carbonyl group in the molecule was shown to play a significant role in antibacterial activity, four bonds were formed by the carbonyl group with the key protein of the bacteria (three favorable hydrogen bonds plus one van der Waals bond) out of six interactions. The strong antibacterial activity was also indicated by the calculated high binding energy (−7.40 kcal/mol).

A trinuclear chromium(III) chlorocarbyne

2021 ◽  
Author(s):  
Takashi Kurogi ◽  
Keiichi Irifune ◽  
Takahiro Enoki ◽  
Kazuhiko Takai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Terminal Alkynes ◽  
Functional Theory ◽  
The Density Functional Theory

Reduction of CCl4 by CrCl2 in THF afforded a trinuclear chromium(III) carbyne [CrCl(thf)2)]3(μ3-CCl)(μ-Cl)3. The chlorocarbyne complex reacted with aldehydes to afford chloroallylic alcohols and terminal alkynes. The density functional theory...

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