scholarly journals A DFT Study on the Interaction of Doped Carbon Nanotubes with H2S, SO2 and Thiophene

2021 ◽  
Vol 3 (3) ◽  
pp. 366-375
Author(s):  
Hossein Tavakol ◽  
Hamed Haghshenas
Keyword(s):  
Carbon Nanotubes ◽  
Dft Method ◽  
Intramolecular Interactions ◽  
Population Analyses ◽  
Natural Bond Orbitals ◽  
Energy Gaps ◽  
Si Doped ◽  
Adsorption Energies ◽  
Sulfur Containing ◽  
Negative Adsorption

The interactions of simple and Al-, B-, N-, S-, P-, and Si-doped carbon nanotubes with three sulfur-containing molecules (H2S, SO2, and thiophene) were investigated to assess their adsorption potencies and sensor abilities. The DFT method was used to calculate the adsorption energies and natural bond orbitals parameters. In addition, population analyses were performed to calculate the energy gaps and reactivity parameters. The results showed an exothermic interaction of H2S, SO2, and thiophene with simple and doped carbon nanotubes, while the maximum negative adsorption energies belong to Al- and B-containing complexes. Furthermore, evaluation of second-order perturbation energies (obtained from natural bond orbitals calculations) confirmed that the highest energies were related to B- and Al-containing intramolecular interactions. The results revealed the favorability of adsorption of SO2 by nanotubes (B- and Al-doped carbon nanotubes, in particular) compared with the other examined adsorbates.

scholarly journals A DFT study on the interaction of doped carbon nanotubes with H2S, SO2 and thiophene

2020 ◽  
Author(s):  
Hossein Tavakol ◽  
Hamed Haghshenas
Keyword(s):  
Carbon Nanotubes ◽  
Dft Calculations ◽  
Intramolecular Interactions ◽  
The Other ◽  
Population Analyses ◽  
Energy Gaps ◽  
Si Doped ◽  
Adsorption Energies ◽  
Sulfur Containing ◽  
Negative Adsorption

The interactions of simple and Al, B, N, S, P and Si-doped carbon nanotubes with three sulfur-containing molecules (H2S, SO2 and thiophene) have been investigated to assess their adsorption potencies and sensor abilities. DFT calculations were used to calculate the adsorption energies and NBO parameters. Besides, Population analyses were performed to calculate the energy gaps and reactivity parameters and to obtain DOS plots. The results showed an exothermic interaction of H2S, SO2 and thiophene with simple and doped CNTs while the maximum negative adsorption energies were belonged to Al and B containing complexes. Furthermore, evaluation of second order perturbation energies (obtained from NBO calculations) confirmed that the highest energies were related to B and Al containing intramolecular interactions. The results revealed the favourability of adsorption of SO2 by nanotubes (B and Al doped carbon nanotubes, in particular), in comparing with the other examined adsorbates.

scholarly journals The Host-Guest Complexes of Various Carbon Nanotubes (CNTs) and Boron Nitride Nanotubes (BNNTs) with Water at DFT Levels

2021 ◽  
Vol 12 (5) ◽  
pp. 6589-6607
Keyword(s):  
Carbon Nanotubes ◽  
Boron Nitride ◽  
Dft Method ◽  
Boron Nitride Nanotubes ◽  
Water Molecules ◽  
Important Host ◽  
Energy Surfaces ◽  
Double Walled Carbon Nanotubes ◽  
Walled Carbon Nanotubes ◽  
And Storage

We have investigated the various nanotube (NT)-water complexes as important host-guest complexes via the DFT method using B3LYP/6-31G* and M06/6-31G* levels of theory. These NTs include single-walled and double-walled carbon nanotubes (SWCNT and DWCNT, respectively). In addition, the boron nitride nanotube (BNNT) and tip-functionalized CNTs are also designed. All geometries turn out as minima on their energy surfaces. Calculated structural and thermodynamic parameters, along with atoms in molecules (AIM) and natural bond orbital (NBO) analyses, indicate that water inside the SWCNTs shows a higher interaction with NT where the nature of interactions is partially electrostatic-partially covalent. Therefore, the SWCNTs turn out as the best candidates for carrying and storage the water molecules.

Studying of B, N, S, Si and P Doped (5, 5) Carbon Nanotubes by the Density Functional Theory

2012 ◽  
Vol 463-464 ◽  
pp. 1488-1492 ◽  
Author(s):  
Yan Li Wang ◽  
Ke He Su ◽  
Jun Ping Zhang
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Density Functional ◽  
Periodic Boundary ◽  
Energy Gap ◽  
Periodic Boundary Conditions ◽  
Functional Theory ◽  
Energy Gaps ◽  
The Density Functional Theory ◽  
Metal Conductivity

The B, N, S, Si and P atoms doped single walled (5, 5) carbon nanotubes were studied by density functional theory B3LYP/3-21G (d) with the periodic boundary conditions. The ultra long tube models were calculated and the structures, energies and the band structures were obtained. The N, Si and S doped nanotubes have narrow energy gap with metal conductivity whereas B and P doped nanotubes have overlapped energy gaps with or semi-metal conductivity.

Density Functional Theory Studies of Substitutionally Si-Doped Single-Walled Carbon Nanotubes

2013 ◽  
Vol 683 ◽  
pp. 150-153
Author(s):  
Ni Ni Yuan ◽  
Hong Cun Bai ◽  
Yu Hua Wu ◽  
Jun Li ◽  
Yong Qiang Ji
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Density Functional ◽  
Single Walled Carbon Nanotubes ◽  
Hybrid Nanostructures ◽  
Functional Theory ◽  
Single Walled Carbon ◽  
Quantum Chemistry Calculations ◽  
Si Doped ◽  
Walled Carbon Nanotubes

The hybrid nanostructures made of single-walled carbon nanotubes substitutionally doped with silicon atoms were investigated by quantum chemistry calculations based on density functional theory in this paper. The zigzag (12, 0) tube was considered to construct the Si-doped tubes. The geometrical structures, relative stabilities and electronic properties of the doped tubes were studied in details and compared with those of the pristine nanotubes. It is found that the Si-doped nanotubes exhibit lower thermodynamic stability than those of the undoped tubes from viewpoint of cohesive energy. The energy levels of the frontier orbitals vary very little when the silicon atom is introduced into the nanotubes. However, most doped tubes present larger Eg than those of the pristine ones.

Adsorption Modeling of Fatty and Oleic Estolide Esters via Boundary Lubrication Coefficient of Friction Measurements

2005 ◽  
Author(s):  
T. L. Kurth ◽  
S. C. Cermak ◽  
J. A. Byars ◽  
G. Biresaw
Keyword(s):  
Boundary Lubrication ◽  
Adsorption Model ◽  
Fatty Esters ◽  
Cooperative Adsorption ◽  
Interaction Terms ◽  
Adsorption Modeling ◽  
Adsorption Energies ◽  
Friction Measurements ◽  
Negative Adsorption ◽  
Test Regime

The frictional behaviors of a variety of fatty esters (methyl palmitate (MP), methyl laurate (ML), and 2-ethylhexyl oleate (EHO)) and oleic estolide esters (methyl oleic estolide ester (ME) and 2-ethylhexyl oleic estolide ester (EHE)) as additives in hexadecane have been examined in a boundary lubrication test regime using steel contacts. Critical additive concentrations were defined and used to perform novel and simple Langmuir analyses that provide an order of adsorption energies: EHE ≥ ME > EHO > MP > ML. Application of a general adsorption model indicates slight cooperative adsorption of EHE, ME, and EHO. MP and ML data require larger attractive interaction terms (α ≤ −2.3) to be adequately fit. Irrespective of ester functionality increasingly negative adsorption energies appear to correlate with molecular weight. This suggests that multiple site coverage and multiple adsorptive interactions are likely for each of the esters studied.

Sulfur-Containing Molecules Grafted on Carbon Nanotubes as Highly Cyclable Cathodes for Lithium/Organic Batteries

2018 ◽  
Vol 5 (13) ◽  
pp. 1732-1737 ◽  
Author(s):  
Gaëlle Charrier ◽  
Hanine Kamaleddine ◽  
Céline Barchasz ◽  
Renaud Cornut ◽  
Bruno Jousselme ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Organic Batteries ◽  
Sulfur Containing
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