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Sumanene and its adsorption properties towards CO, CO2 and NH3 molecules

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2014
Authors
Armaković, Stevan
Armaković, Sanja J.
Šetrajčić, Jovan P.
Jaćimovski, Stevo
Holodkov, Vladimir
Article (Published version)
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Abstract
Density functional theory calculations were used in the theoretical investigation of the adsorption properties of sumanene towards molecules considered as common air pollutants: CO, CO2 and NH3. The insignificant perturbation of sumanene after adsorption and the adsorption energies obtained indicate a physisorption mechanism. It was shown that, contrary to carbon nanotubes, sumanene is able to adsorb CO molecules, and that adsorption of CO2 by sumanene is stronger than adsorption of CO2 by C-60. To better understand the adsorption characteristics of sumanene, density of states and natural bond order analyses were performed, which showed that chemical interactions exist and that these are more important mostly on the convex side. Better adsorption properties were obtained for the concave side as adsorption is dictated by physisorption mechanisms due to the specific bowl-shaped geometry of sumanene, because of which more negative charge is located precisely on the concave side. Molecular... electrostatic potential surfaces were also used in order to better locate the adsorption sites and gain additional details about adsorption.

Keywords:
Sumanene / Adsorption / DOS/OPDOS / NBO and MEP analysis / DFT
Source:
Journal of molecular modeling, 2014, 20, 4
Publisher:
  • Springer, New York
Projects:
  • Design and modeling of specific features of nanostructured samples (RS-171039)

DOI: 10.1007/s00894-014-2170-3

ISSN: 1610-2940

WoS: 000334934900048

Scopus: 2-s2.0-84898781876
[ Google Scholar ]
31
33
URI
http://jakov.kpu.edu.rs/handle/123456789/616
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  • Radovi istraživača / Researchers' publications
Institution
Jakov

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