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Improving carbon monoxide adsorption properties of sumanene

October 2014

October 2014

Conference: International Conference "Ecology of Urban Areas", 2014
At: Zrenjanin, Srbija

Authors:

Stevan Armaković

University of Novi Sad

Sanja J Armaković

University of Novi Sad

Vojkan M. Zoric

Megatrend University, Faculty of Civil Aviation

Jovan P. Setrajcic

University of Novi Sad

In this work we investigated adsorption properties of sumanene towards carbon monoxide (CO) molecule employing density functional theory (DFT) calculations. CO is common atmospheric pollutant which is hardly adsorbed by non-modified carbon based structures, such as carbon nanotubes. However, after certain modifications and fictionalizations, carbon nanotubes are able to detect this pollutant. Sumanene belongs to group of molecular bowls (also known as π-bowls) which can be considered as fragment of fullerenes and carbon nanotubes. Due to its geometry, sumanene has two different surfaces and positive adsorption properties towards CO molecule, even when it is not modified. Thanks to its benzylic positions there are still a lot of possibilities to improve adsorption properties towards CO, and other, molecules.

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Conference Paper

Full-text available

IMPROVING CARBON MONOXIDE ADSORPTION PROPERTIES OF SUMANENE

October 2014

In this work we investigated adsorption properties of sumanene towards carbon monoxide (CO) molecule employing density functional theory (DFT) calculations. CO is common atmospheric pollutant which is hardly adsorbed by non-modified carbon based structures, such as carbon nanotubes. However, after certain modifications and fictionalizations, carbon nanotubes are able to detect this pollutant. ... [Show full abstract] Sumanene belongs to group of molecular bowls (also known as π-bowls) which can be considered as fragment of fullerenes and carbon nanotubes. Due to its geometry, sumanene has two different surfaces and positive adsorption properties towards CO molecule, even when it is not modified. Thanks to its benzylic positions there are still a lot of possibilities to improve adsorption properties towards CO, and other, molecules.

Conference Paper

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Adsorption properties of sumanene towards common air pollutants

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Carbon monoxide, carbon dioxide and ammonia molecules are considered as common air pollutants and there is a constant search for adsorbents which might be used for the effective elimination of mentioned molecules from the atmosphere. Carbon nanotubes and fullerenes have been investigated widely as adsorbents of these important molecules. Sumanene is a typical representative of buckybowls and can ... [Show full abstract] serve as a model compound of fullerenes and nanotubes thus we decided to investigate its adsorption properties towards mentioned molecules within density functional theory. It turned out that sumanene has very competing adsorption properties comparing with fullerenes and nanotubes which increase its potential application in the field of adsorption of polluting molecules.

Article

Hydrogen storage properties of sumanene

September 2013 · International Journal of Hydrogen Energy

Numerous studies associated with carbon-based materials have shown excellent results for the adsorption of important molecules. Bearing in mind that hydrogen is important as an energy source in this paper we investigated the adsorption properties of sumanene toward hydrogen molecules. We used a theoretical and computational approach in the framework of density functional theory. Frontier ... [Show full abstract] molecular orbitals, HOMO and LUMO, are visualized and molecular electrostatic potential surfaces are created, in order to locate adsorption places. We determined H2 adsorption binding energies, for which we obtained the applicable results. The adsorption properties of sumanene molecules toward hydrogen molecules were discussed through analysis of the density of states, partial density of states and overlap population density of states. Our results indicate that the sumanene can be very useful in the practical application for storage of hydrogen, which is the basis for its successful energy implementation.

Conference Paper

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Substitution effects of sumanene benzylic positions with boron and nitrogen

December 2012

Sumanene is typical representative of molecular bowls, also known as buckybowls or πbowls, which has three sp3 hybridized carbon atoms at the benzylic positions as characteristic structural feature. This specific structural property may allow functionalization of new bowl shaped structure. In this work we investigated effects of substitution of carbon atoms of sumanene with boron and nitrogen ... [Show full abstract] atoms within DFT computations. We used quantum molecular descriptors in order to better understand sumanene molecule and the effects of substitution. Isomers obtained by substitution were further subjected to the study of NMR parameters, NICS, bowltobowl inversion barrier, NBO/NPA analysis and DOS analysis.