Sumanene and its adsorption properties towards CO, CO2 and NH3 molecules
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Armaković, Sanja J.
Šetrajčić, Jovan P.
Article (Published version)
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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
- Springer, New York