A DFT comparative study of single and double SO2 adsorption on Pt-doped and Au-doped single-walled carbon nanotube

Yoosefian, Mehdi; Zahedi, Mansour; Mola, Adeleh; Naserian, Samira

doi:10.1016/j.apsusc.2015.05.088

Cited by 97 publications

(25 citation statements)

References 33 publications

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“…Most notable distances were highlighted for Cl − ⋅⋅⋅H, Cl − ⋅⋅⋅O, C⋅⋅⋅H, C⋅⋅⋅C, O⋅⋅⋅H, O⋅⋅⋅C and H⋅⋅⋅H interactions in Figure 1 and the distances that are displayed on figures Figure 2a–k shows the integrity of the DES structures were attained at reasonable interatomic distances between the HBA (for both cation and anion) and HBD molecules. Furthermore, Figure 1k shows the SO 2 angle as 118.67°, which confirms the literature values [74].…”

Section: Resultssupporting

confidence: 88%

Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO2

Altamash

Aparício

2019

Molecules

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A systematic research work on the rational design of task specific Deep Eutectic Solvents (DES) has been carried out via density functional theory (DFT) in order to increase knowledge on the key interaction parameters related to efficient SO2 capture by DES at a molecular level. A total of 11 different DES structures, for which high SO2 affinity and solubility is expected, have been selected in this work. SO2 interactions in selected DES were investigated in detail through DFT simulations and this work has generated a valuable set of information about required factors at the molecular level to provide high SO2 solubility in DES, which is crucial for enhancing the current efficiency of the SO2 capture process and replacing the current state of the art with environmentally friendly solvents and eventually implementing these materials in the chemical industry. Results that were obtained from DFT calculations were used to deduce the details of the type and the intensity of the interaction between DES and SO2 molecules at various interaction sites as well as to quantify short-range interactions by using various methods such as quantum theory of atoms in a molecule (QTAIM), electrostatic potentials (ESP) and reduced density gradients (RDG). Systematic research on the molecular interaction characterization between DES structures and SO2 molecule increases our knowledge on the rational design of task-specific DES.

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Section: Resultssupporting

confidence: 88%

Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO2

Altamash

Aparício

2019

Molecules

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“…So far, several experimental and theoretical studies have been reported on the adsorption of SO x molecules over different metal and metal oxide surfaces [4][5][6]. Although these surfaces can potentially remove the SO x molecules from the air, but it has been found that the adsorption of sulfur oxides can be better performed using metal-free surfaces such as graphene and carbon nanotubes [7][8][9][10].…”

Section: Introductionmentioning

confidence: 98%

A DFT study on SO3 capture and activation over Si- or Al-doped graphene

Esrafili

Saeidi

Nematollahi

2016

Chemical Physics Letters

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“…"CNTs and nanoparticles with low dimension and high aspect ratio "surface-to-volume ratio are presenting unique physical, chemical, mechanical and permanent electrical properties" [1][2][3]. CNTs and nanoparticles have a wide range of important applications including nanoelectric devices, energy storage, and catalyst [4][5][6].…”

Section: Introductionmentioning

confidence: 99%

“…They can detect even a small concentration of the analyze, they can be utilized in chemical and biological sensors" [1][2][3][4][5][6][7]. "CNTs can be either single-walled (SW) with discrete fragment of curved carbon sheet, or multi-walled"(MW).…”

Section: Introductionmentioning

confidence: 99%

Study of Sensing Hazardous Insecticides - Molecule Adsorption on Pristine Single-Walled Carbon Nanotubes

Kareem¹,

Hanoon²

2019

JTFR

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A computational study, density functional theory (DFT) have been applied on the adsorption of DDD, DDE and DDT molecules on (8,0) pristine single-walled carbon nanotubes (PSWCNTs). The DDD, DDE and DDT molecules adsorption are aggressively favorable with adsorption energy (Eads) equal to-67.266,-58.776 and-52.245 eV respectively. In this study, the electronic properties analysis reveals that the physisorbed DDD, DDE and DDT are changing the highest occupied molecular orbital (HOMO) energy gap and lowest unoccupied molecular orbital (LUMO) energy gap of carbon nanotubes which have been reduced after interaction with these molecules from 0.519 eV to 0.356, 0.289 and 0.296 eV respectively. These three insecticide molecules make changes outside of the carbon nanotube to the set of energy molecule and thus nanotubes are obtained as conductive structure. As inference it reveals that the pristine single-walled carbon nanotubes can be a good sensor for the detection of DDD, DDE and DDT molecules.

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A DFT comparative study of single and double SO2 adsorption on Pt-doped and Au-doped single-walled carbon nanotube

Cited by 97 publications

References 33 publications

Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO2

Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO2

A DFT study on SO3 capture and activation over Si- or Al-doped graphene

Study of Sensing Hazardous Insecticides - Molecule Adsorption on Pristine Single-Walled Carbon Nanotubes

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