NOVEL BIOACTIVITE CARBOMINERAL SORBENTS, INCLUDING CLUSTER AND CARBON NANOTUBES FOR SUPERSELECTIVE PURIFICATION OF BIODIESEL FUEL - LIQUID HYDROCARBONS AND CARBONHYDRATE FROM SULFUR CONTAINING IMPURITIES

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.

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

Quantum Reports ◽

10.3390/quantum3030023 ◽

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.

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Electric discharge method of synthesis of carbon and metal–carbon nanomaterials

High Temperature Materials and Processes ◽

10.1515/htmp-2020-0078 ◽

2020 ◽

Vol 39 (1) ◽

pp. 357-367

Author(s):

Natalya Ivanivna Kuskova ◽

Olha Mykolaivna Syzonenko ◽

Andrii Serhiyovuch Torpakov

Keyword(s):

Thin Films ◽

Carbon Nanotubes ◽

Electric Discharge ◽

Carbon Nanomaterials ◽

Liquid Hydrocarbons ◽

Current State ◽

Science Technology ◽

Methods Of Synthesis ◽

Discharge Method ◽

Electric Discharge Method

AbstractThe current state and prospective of electric discharge methods of synthesis of carbon and metal–carbon nanomaterials (CNMs) in different areas of science, technology and industry are considered in the present paper. It was shown that as a result of electric discharge treatment of liquid hydrocarbons, the productivity of CNMs (namely, onion-like carbon, carbon nanotubes, carbon nanofibers and carbon thin films) in terms of the percentage of carbon, released from initial liquid as a nanomaterial, was 6.1% for pentane, 10.2% for hexane, 8.7% for cyclopentane, 14.4% for cyclohexane, 12.0% for benzene and 16.8% for kerosene. Component and phase composition of obtained products depends on the electrode material and composition of initial hydrocarbon liquid.

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