The adsorption of chlorofluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study

Mohammadi, Mohsen Doust; Salih, Idris H.; Abdullah, Hewa Y.

doi:10.1080/08927022.2020.1834103

Cited by 46 publications

(17 citation statements)

References 80 publications

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“…The counterpoise approach established by Boys and Bernardi was used to determine the basis set superposition error (BSSE), which is indicated in eq − …”

Section: Computational Detailsmentioning

confidence: 99%

RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

et al. 2022

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This theoretical study focuses on the adsorption, reactivity, topological analysis, and sensing behavior of metal-doped (K, Na, and Mg) aluminum nitride (Al12N12) nanoclusters using the first-principle density functional theory (DFT). All quantum chemical reactivity, natural bond orbital (NBO), free energies (ΔG, ΔH), and sensor parameters were investigated using the ωB97XD functional with the 6-311++G(d,p) basis set. The trapping of carboplatin (cbp) onto the surfaces of doped Al 12 N 12 was studied using four functionals PBE0-D3, M062X-D3, ωB97XD, and B3LYP-D3 at the 6-311++G(d,p) basis set. Overall, the substantial change in the energy gap of the surfaces after the adsorption process affects the work function, field emission, and the electrical conductivity of the doped clusters, hence making the studied surfaces a better sensor material for detecting carboplatin. Higher free energies of solvation were obtained in polar solvents compared to nonpolar solvents. Moreover, negative solvation energies and adsorption energies were obtained, which therefore shows that the engineered surfaces are highly efficient in trapping carboplatin. The relatively strong adsorption energies show that the mechanism of adsorption is by chemisorption, and K- and Na-doped metal clusters acted as better sensors for carboplatin. Also, the topological analysis in comparison to previous studies shows that the nanoclusters exhibited very high stability with regard to their relevant binding energies and hydrogen bond interactions.

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“…The counterpoise approach established by Boys and Bernardi was used to determine the basis set superposition error (BSSE), which is indicated in eq − …”

Section: Computational Detailsmentioning

confidence: 99%

RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

et al. 2022

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“…68 Also, QTAIM depends fully on the electron density or charge distribution present in the chemical bond interaction in the sense that a decrease in in the electron density corresponds to a closed-shell interaction, while an increase in electron density is in relation to a covalent (shared) interaction. 69 Herein, Bader’s topological analysis 70 was utilized for characterization of the nature and strength of chemical bond interaction and electron density distribution between the sensed gases and the Ca 12 O 12 nanocage at the DFT/B3LYP-GD3(BJ)/6-311+G(d,p) level of theory using the Multiwfn software package. The B3LYP-GD3(BJ) hybrid exchange–correlation functional with D3 version of Grimme’s dispersion correction incorporated with Becke–Johnson damping correction was employed for the characterization of these interactions due to the fact that it can accurately predict weak interactions.…”

Section: Resultsmentioning

confidence: 99%

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca₁₂O₁₂ Nanostructured Material

et al. 2022

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In recent times, nanomaterials have been applied for the detection and sensing of toxic gases in the environment owing to their large surface-to-volume ratio and efficiency. CO 2 is a toxic gas that is associated with causing global warming, while SO 2 and NO 2 are also characterized as nonbenign gases in the sense that when inhaled, they increase the rate of respiratory infections. Therefore, there is an explicit reason to develop efficient nanosensors for monitoring and sensing of these gases in the environment. Herein, we performed quantum chemical simulation on a Ca 12 O 12 nanocage as an efficient nanosensor for sensing and monitoring of these gases (CO 2 , SO 2 , NO 2 ) by employing high-level density functional theory modeling at the B3LYP-GD3(BJ)/6-311+G(d,p) level of theory. The results obtained from our studies revealed that the adsorption of CO 2 and SO 2 on the Ca 12 O 12 nanocage with adsorption energies of −2.01 and −5.85 eV, respectively, is chemisorption in nature, while that of NO 2 possessing an adsorption energy of −0.69 eV is related to physisorption. Moreover, frontier molecular orbital (FMO), global reactivity descriptors, and noncovalent interaction (NCI) analysis revealed that the adsorption of CO 2 and SO 2 on the Ca 12 O 12 nanocage is stable adsorption, while that of NO 2 is unstable adsorption. Thus, we can infer that the Ca 12 O 12 nanocage is more efficient as a nanosensor in sensing CO 2 and SO 2 gases than in sensing NO 2 gas.

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“…This, in turn, motivates the development and exploitation of selective sensors that can efficiently detect potential emissions of HCFC-124 in the atmospheric environment. For instance, a wide range of nanomaterials have been developed and tested for gas sensors that can have low limits of detection, high measurement accuracy, low response time, resistant to variable environmental conditions, as well as low production cost [7][8][9][10][11][12][13][14][15][16][17].…”

Section: Introductionmentioning

confidence: 99%

Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study

et al. 2021

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The adsorption of chlorofluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study

Cited by 46 publications

References 80 publications

RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca₁₂O₁₂ Nanostructured Material

Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study

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The adsorption of chlorofluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study

Cited by 46 publications

References 80 publications

RETRACTED: Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

RETRACTED: Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca12O12 Nanostructured Material

Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study

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RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca₁₂O₁₂ Nanostructured Material