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 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.

Electronic Descriptors for the Adsorption Energies of Sulfur-Containing Molecules on Co/MoS2, Using DFT Calculations

2009 ◽  
Vol 113 (22) ◽  
pp. 9698-9709 ◽  
Author(s):  
Yogesh V. Joshi ◽  
Prasenjeet Ghosh ◽  
Pallassana S. Venkataraman ◽  
W. Nicholas Delgass ◽  
Kendall T. Thomson
Keyword(s):  
Dft Calculations ◽  
Adsorption Energies ◽  
Sulfur Containing

scholarly journals A DFT Screening of M-HKUST-1 MOFs for Nitrogen-Containing Compounds Adsorption

Nanomaterials ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 958 ◽  
Author(s):  
Shibiao Zong ◽  
Yajing Zhang ◽  
Na Lu ◽  
Pan Ma ◽  
Jianguo Wang ◽  
...  
Keyword(s):  
Dissociative Adsorption ◽  
The Other ◽  
Ideal Situation ◽  
Nh3 Adsorption ◽  
Adsorption Energies ◽  
The One ◽  
Nitrogen Containing Compounds ◽  
Dissociation Barrier ◽  
Negative Adsorption ◽  
The Ideal

To develop promising adsorbent candidates for adsorptive denitrogenation, we screened the adsorption of NO, NO2, and NH3 in 19 M-HKUST-1 (M = Be, Fe, Ni, Cr, Co, Cu, V, Zn, Mo, Mn, W, Sn, Ti, Cd, Mg, Sc, Ca, Sr, and Ba) systematically using first-principle calculations. Of these, four variants of M-HKUST-1 (M = Ni, Co, V, and Sc) yield more negative adsorption Gibbs free energy ΔGads than the original Cu-HKUST-1 for three adsorbates, suggesting stronger adsorbate binding. Ti-HKUST-1, Sc-HKUST-1, and Be-HKUST-1 are predicted to have the largest NO, NO2, and NH3 adsorption energies within the screened M-HKUST-1 series, respectively. With the one exception of NO2 dissociation on V-HKUST-1, dissociative adsorption of NO, NO2, and NH3 molecules on the other considered M-HKUST-1 is energetically less favorable than molecular adsorption thermodynamically. The barrier calculations show that the dissociation is difficult to occur on Cu-HKUST-1 kinetically due to the very large dissociation barrier. Electronic analysis is provided to explain the bond nature between the adsorbates and M-HKUST-1. Note that the isostructural substitution of Cu to the other metals is a major simplification of the system, representing the ideal situation; however, the present study provides interesting targets for experimental synthesis and testing.

Flexible Carbon-Based Nanogenerators

2015 ◽  
Vol 1782 ◽  
pp. 1-8
Author(s):  
Ning-Qin Deng ◽  
He Tian ◽  
Qing-Tang Xue ◽  
Zhe Wang ◽  
Hai-Ming Zhao ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Graphene Oxide ◽  
Energy Harvesting ◽  
Zno Nanoparticles ◽  
Output Voltage ◽  
Multiwall Carbon Nanotubes ◽  
The Other ◽  
Peak Voltage ◽  
Energy Depletion ◽  
Multiwall Carbon

ABSTRACTNanogenerators (NGs) have great potential to solve the problems of energy depletion and environmental pollution. Here, two types of flexible nanogenerators (FNGs) based on graphene oxide (GO) and multiwall carbon nanotubes (MW-CNTs) are presented. The peak output voltage and current of GO based FNG reached up to 2 V and 30 nA, respectively, under 15 N force at 1 Hz. Moreover, the output voltage could be improved to 34.4 V when the frequency was increased to 10 Hz. It was also found the output voltage increased from 0.1 V to 2.0 V using a released GO structure. The other FNG was made by MW-CNTs mixed with ZnO nanoparticles (NPs). Its output voltage and power reached up to 7.5 V and 18.75 mW, respectively, which is much larger than that of bare ZnO based FNG. Furthermore, a peak voltage of 30 V could be gained by stamping one’s foot on the FNG. Finally, a modified NG was fabricated using four springs and two flexible layers. As a result, the voltage and power reached up to 9 V and 27mW, respectively. These works may bring out broad applications in energy harvesting.

STRUCTURAL AND ELECTRONIC PROPERTIES OF CARBON NANOTUBES

2000 ◽  
Vol 11 (01) ◽  
pp. 175-182 ◽  
Author(s):  
ŞAKIR ERKOÇ
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Properties ◽  
Molecular Mechanics ◽  
Density Of States ◽  
Linear Dependence ◽  
The Other ◽  
Tube Length ◽  
Single Wall Carbon Nanotubes ◽  
Tube Size ◽  
Structural And Electronic Properties

The structural and electronic properties of optimized open-ended single-wall carbon nanotubes with zigzag geometry have been investigated. The calculations were performed using molecular mechanics, extended Hückel, and AM1–RHF semiempirical molecular orbital methods. It has been found that the density of states of the zigzag model is sensitive to the tube size and changes as the tube length increases. On the other hand the energetics of the tube shows an almost linear dependence to the tube length, and a converging characteristics with respect to the number of hexagons forming the tube.

scholarly journals Naphthyridine derived colorimetric and fluorescent turn off sensors for Ni2+ in aqueous media

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Abida Ashraf ◽  
Muhammad Islam ◽  
Muhammad Khalid ◽  
Anthony P. Davis ◽  
Muhammad Tayyeb Ahsan ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Color Change ◽  
Aqueous Media ◽  
Field Measurements ◽  
Spectral Changes ◽  
Energy Gaps ◽  
Td Dft ◽  
Distinct Color ◽  
Uv Visible ◽  
Metal Charge Transfer

AbstractHighly selective and sensitive 2,7-naphthyridine based colorimetric and fluorescence “Turn Off” chemosensors (L1-L4) for detection of Ni2+ in aqueous media are reported. The receptors (L1-L4) showed a distinct color change from yellow to red by addition of Ni2+ with spectral changes in bands at 535–550 nm. The changes are reversible and pH independent. The detection limits for Ni2+ by (L1-L4) are in the range of 0.2–0.5 µM by UV–Visible data and 0.040–0.47 µM by fluorescence data, which is lower than the permissible value of Ni2+ (1.2 µM) in drinking water defined by EPA. The binding stoichiometries of L1-L4 for Ni2+ were found to be 2:1 through Job’s plot and ESI–MS analysis. Moreover the receptors can be used to quantify Ni2+ in real water samples. Formation of test strips by the dip-stick method increases the practical applicability of the Ni2+ test for “in-the-field” measurements. DFT calculations and AIM analyses supported the experimentally determined 2:1 stoichiometries of complexation. TD-DFT calculations were performed which showed slightly decreased FMO energy gaps due to ligand–metal charge transfer (LMCT).

Radioprotective and Radiosensitizing Effects of Sulfur-Containing Amino Acid Derivatives on Mice

1980 ◽  
Vol 35 (9-10) ◽  
pp. 726-728 ◽  
Author(s):  
Akihisa Nishimura ◽  
Michinobu Hashimoto ◽  
Katsunobu Konno ◽  
Yasuhiko Ohta ◽  
Satoshi Tahara ◽  
...  
Keyword(s):  
Body Weight ◽  
Amino Acid ◽  
Radioprotective Effect ◽  
The Other ◽  
Amino Acid Derivatives ◽  
Survival Ratio ◽  
Other Hand ◽  
Hydantoin Derivatives ◽  
Γ Rays ◽  
Sulfur Containing

Both protection and sensitization of Mice C57BL against 60Co γ-rays by sulfur-containing amino acid derivatives - S-alkyl-L-cysteines, S-alkyl-2-methyl-DL-cysteines and their hydantoin derivatives, and sulfoxides of these compounds - were examined. DL-5-Allylthiomethyl-5-methylhydantoin (150 mg/kg body weight) had a remarkable radioprotective effect. The survival ratio was 4.33 or above two times as much as that of L-cysteine. On the other hand, its sulfoxide had a radiosensitizing effects; survival ratio, 0.333.

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