Adsorption properties and quantum molecular descriptors of OCN− adsorbed on (6,0), (7,0), and (8,0) zigzag single-walled boron nitride nanotubes: a computational study

Baei, Mohammad T.

doi:10.1007/s00706-011-0680-6

Cited by 9 publications

(4 citation statements)

References 28 publications

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“…Armchair (7,7) BNNT was considered in this work on account of its high chemical stability, as based on the value of its global hardness molecular descriptor, η. The physisorption and chemisorption processes are relevant to study the adsorption of pollutant molecules on the surfaces of BNNTs that give rise to environmental issues. − …”

Section: Introductionmentioning

confidence: 53%

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Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study

García-Toral

Báez

et al. 2021

ACS Omega

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Based on density functional theory (DFT) and the semiempirical method PM7, we analyze the encapsulation process of polluting gases and/or their adsorption on different sites, viz., on the inner wall, the outer wall, and on the boron nitride (BN) nanotube ends, with chirality (7,7) armchair. DFT calculations are performed using the Perdew–Burke–Ernzerhof (PBE) functional and the M06-2X method through the 6-31G(d) divided valence orbitals as an atomic basis. Various geometrical configurations were optimized by minimizing the total energy for all analyzed systems, including the calculation of vibrational frequencies, which were assumed to be of a nonmagnetic nature, and where the total charge was kept neutral. Results are interpreted in terms of adsorption energy and electronic force, as well as on the analysis of quantum molecular descriptors for all systems considered. The study of six molecules, namely, CCl 4 , CS 2 , CO 2 , CH 4 , C 4 H 10 , and C 6 H 12 , in gas phase is addressed. Our results show that C 4 H 10 , C 6 H 12 , and CCl 4 are chemisorbed on the inner surfaces (encapsulation) and on the nanotube ends. In contrast, the other molecules CS 2 , CO 2 , and CH 4 show weak interaction with the nanotube surface, leading thereby to physisorption. Our findings thus suggest that this kind of polluting gases can be transported within nanotubes by encapsulation.

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Section: Introductionmentioning

confidence: 53%

“…The physisorption and chemisorption processes are relevant to study the adsorption of pollutant molecules on the surfaces of BNNTs that give rise to environmental issues. 15 − 19 …”

Section: Introductionmentioning

confidence: 99%

Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study

García-Toral

Báez

et al. 2021

ACS Omega

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“…The CNC molecule was functionalized with pyridinol (CNC/Pyr) and pyridinol oxide (CNC/ PyrO), decorated with metals (M = B, Al, and Ga) (CNC/M), and doped with the same metals (M = B, Al, and Ga) (CNC-M) with and without the ClCN molecule. 28 The B3LYP functional has been used for theoretical studies in previous letters, [29][30][31] and also 6-31G(d) basis set has been used in a similar work. 32 Aer the optimization and obtained all considered congurations, full optimization using M06-2X/6-311G(d) are performed for favorable congurations (CNC-Al, CNC-Ga, S21 and S22 congurations) to obtain more accurate results.…”

Section: Methodsmentioning

confidence: 99%

A DFT study on effective detection of ClCN gas by functionalized, decorated, and doped nanocone strategies

Kumar

Sayyed

Sabugaa³

et al. 2023

RSC Adv.

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“…All calculations were conducted at the DFT level using hybrid density functional (B3LYP) ( Becke, 1993 ) and 6-31G(d) basis set( Ochterski et al, 1996 ) in the gas phase with the GAMESS software ( Schmidt et al, 1993 ). Previous studies ( Baei, 2012 ; Hizhnyi et al, 2017 ; Soleimani-Amiri, 2017 ) utilized the B3LYP functional for theoretical investigations, while a similar work ( Baei et al, 2012 ) employed the 6–31 g(d) basis set. After the full optimization and obtained all considered configurations, single point calculations B3LYP/CC-PVTZ level of theory ( Dunning Jr, 1989 ; Kendall et al, 1992 ) are performed for favorable configurations (CNC, PICNC and V-PICN configurations) to obtain more accurate results.…”

Section: Computational Detailsmentioning

confidence: 99%

Exploring porphyrins induced carbon nanocone TM-PICNC (TM = Sc2+, Ti2+, V2+, Cr2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) as a highly sensitive sensor for CO2 gas detection in presence O2 and H2O molecules: a computational study

Wu,

Arshadi,

Pouralimardan

et al. 2023

Front. Chem.

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This study investigated the adsorption of CO2 molecules on transition metal ions (TM) porphyrins induced carbon nanocone (TM-PICNC) (TM = Sc2+, Ti2+, V2+, Cr2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) using density functional theory (DFT) to determine the stabilities, energetic, structural, and electronic properties. The results showed that the CO2 molecule is adsorbed on TM-PICNC with adsorption energies ranging from 0.03 to −12.12 kcal/mol. The weak interactions of CO2 gas with Cr, Ni, Cu, and Zn-PICNC were observed, while strong adsorption was found on Sc, Ti, and V-PICNC. The Ti, V, and Cr-PCNC structures were shown to have a suitable energy gap (Eg) for sensing ability because of the effective and physical interaction between these structures and CO2 gas, leading to a short recovery time. DFT calculations also revealed that V-PCNC had a high %ΔEg (about %56.79) and hence high sensitivity to CO2 gas, making it a promising candidate for having good sensing ability to CO2 gas in presence of O2 and H2O gas.

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Adsorption properties and quantum molecular descriptors of OCN− adsorbed on (6,0), (7,0), and (8,0) zigzag single-walled boron nitride nanotubes: a computational study

Cited by 9 publications

References 28 publications

Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study

Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study

A DFT study on effective detection of ClCN gas by functionalized, decorated, and doped nanocone strategies

Exploring porphyrins induced carbon nanocone TM-PICNC (TM = Sc2+, Ti2+, V2+, Cr2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) as a highly sensitive sensor for CO2 gas detection in presence O2 and H2O molecules: a computational study

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