Adsorption of juglone on pure and boron-doped C24 fullerene-like nano-cage: A density functional theory investigation

Zoua, Vincent de Paul; Fouégué, Aymard Didier Tamafo; Bouba, Marius Ousmanou; Ntieche, Rahman Abdoul; Wahabou, Abdoul

doi:10.1016/j.comptc.2023.114077

Cited by 8 publications

(16 citation statements)

References 47 publications

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“…Finally, the isosurface of the AC and pollutant rings indicates a strong repulsion, shown in red. A Similar observation has been reported in previous adsorption studies involving aromatic compounds. , …”

Section: Resultssupporting

confidence: 90%

“…The optimization of the stable ground electronic state geometries, the calculations of the corresponding energies, harmonic frequencies, and thermodynamic properties were carried out using the B3LYP hybrid functional . This includes Becke’s parameter exchange functional (B3) , and the Lee, Yang, Parr (LYP) gradient-corrected correlation functional. − At first, the functional was applied in connection with the 6-31G basis set to obtain a preliminary description of the reaction pathways. The final results were obtained using the 6-31+G(d,p) basis set, which contains diffuse orbitals capable of describing long-range interactions. , To empirically consider a van der Waals (vdW) dispersion interaction involving adsorbate, pollutants, and water, we apply the B3LYP-GD3(BJ) functional.…”

Section: Computational Detailsmentioning

confidence: 99%

“…A Similar observation has been reported in previous adsorption studies involving aromatic compounds. 57,58 3.5. Adsorption of More Than One Molecule of Pollutants.…”

Section: Noncovalent Interaction Analysismentioning

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: Resultssupporting

confidence: 90%

Section: Computational Detailsmentioning

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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“…34 Indeed, this functional is very reliable for the study of structural (since it captures medium range electron correlation) and thermodynamic parameters and have been widely applied in similar studies. 5,25 This functional is complemented by Grimme's type dispersion forces (GD3) 35 that take into account the long range electron correlation for a deep description of adsorbent-adsorbate interactions. The Pople's type 6-31+G(d,p) 36,37 basis set is used to simulate molecular orbitals.…”

Section: Computational Methodologymentioning

confidence: 99%

DFT investigation of temozolomide drug delivery by pure and boron doped C₂₄ fullerene-like nanocages

Tamafo Fouegue,

de Paul Zoua,

Kounou

et al. 2023

Nanoscale Adv.

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“…The advanced use of functionalized fullerene‐C60 in nanocomposite formation and its potential in biosensors have been explored to a limited extent. Despite their exceptional characteristics, research into their applications in clinical diagnostics and pharmaceuticals is promising [14–15] . Fullerene (C60)‐based materials have been extensively studied in recent decades for their potential applications in diverse fields, including electronics, photovoltaics, and magnetics.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

Timothy,

Okon,

Gber

et al. 2023

ChemistrySelect

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This work focuses on comparative investigation of three different doped surfaces on a nano‐cage C59As, C59Ga and C59Ge to understand their sensitivity and ability to adsorbed uric acid (UA). This is done using the density functional theory (DFT) computation, employing ωB97XD/def2SVP level of theory. After interaction of the surfaces with UA, FMO results reveal that UA@C59As is more reactive with Eg=5.1911 eV and UA@C59Ga is more stable with Eg=5.3304 eV, while UA@C59Ge is relatively reactive and relatively stable with Eg=5.2145 eV. Geometric optimization analysis reveals that UA@C59Ge shows the best interaction with the least adsorption distance (1.9437 Å) and UA@C59Ga shows a relatively good interaction with adsorption distance (1.9674 Å) while UA@C59As reveal the poorest interaction with adsorption distance of (3.6370 Å). The calculated thermodynamic parameters deduced that UA@C59Ga is more stable compared to UA@C59As and UA@C59Ge complexes, due to the fact that the calculated values of ℇ°+ℇZPE, ℇ°+Gcorr, ℇ°+Hcorr and ℇ°+Etot are less negative in compound UA@C59Ga. Negative Eads values of UA@C59As (−0.5968 eV), UA@C59Ga (−1.8798 eV) and UA@C59Ge (−1.1656 eV) were observed from adsorption studies and its sensor mechanism implying an enhanced chemical adsorption was manifested and this indicates the presence of a covalent interaction. Similarly, the result of interaction energy (Eint) reveal UA@C59Ge to have an Eint of 22.3978 eV greater than UA@C59Ga (21.5832 eV) and far greater than UA@C59As (2.4593 eV) there by confirming UA@C59Ga and UA@C59Ge to be strongly interacted. However, all analysis in this work has shown that C59Ge is the best promising biomarker candidate for adsorbing UA, although C59Ga has also demonstrated a good UA adsorption candidate.

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Adsorption of juglone on pure and boron-doped C24 fullerene-like nano-cage: A density functional theory investigation

Cited by 8 publications

References 47 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

DFT investigation of temozolomide drug delivery by pure and boron doped C₂₄ fullerene-like nanocages

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

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Adsorption of juglone on pure and boron-doped C24 fullerene-like nano-cage: A density functional theory investigation

Cited by 8 publications

References 47 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

DFT investigation of temozolomide drug delivery by pure and boron doped C24 fullerene-like nanocages

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

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Product

Resources

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DFT investigation of temozolomide drug delivery by pure and boron doped C₂₄ fullerene-like nanocages