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

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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 C60. 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.

Sumanene and its adsorption properties towards CO, CO2 and NH3 molecules; adsorption properties are better from the concave side

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Acknowledgments

We express our gratitude to Professor Enrique Louis Cereceda, Departamento de Fisica Aplicada, Universidad de Alicante and Professor Emilio San Fabián Maroto, Departamento de Química Física, Universidad de Alicante, for help and access to Gaussian 03. Without their support we would not be able to conduct our research. We also express our gratitude to our dear friend and colleague Igor Vragović, Departmento de Fisica Aplicada, Universidad de Alicante for kind support and very useful guidance.

This work was carried out within the project of the Ministry of Education and Science of Republic of Serbia grant no. OI 171039.

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Authors and Affiliations

  1. Department of Physics, Faculty of Sciences, University of Novi Sad, Trg Dositeja Obradovića 4, 21000, Novi Sad, Vojvodina, Republic of Serbia

    Stevan Armaković & Jovan P. Šetrajčić

  2. Department of Chemistry, Biochemistry and Environmental Protection, Faculty of Sciences, University of Novi Sad, Trg Dositeja Obradovića 3, 21000, Novi Sad, Vojvodina, Republic of Serbia

    Sanja J. Armaković

  3. Academy of Criminalistic and Police Studies, Cara Dušana196, 11080, Belgrade, Zemun, Republic of Serbia

    Stevo K. Jaćimovski

  4. Faculty of Sport and Tourism (TIMS), Educons University, Radnička 30a, 21000, Novi Sad, Serbia

    Vladimir Holodkov

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  1. Stevan Armaković
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Correspondence to Stevan Armaković.

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Armaković, S., Armaković, S.J., Šetrajčić, J.P. et al. Sumanene and its adsorption properties towards CO, CO2 and NH3 molecules. J Mol Model 20, 2170 (2014). https://doi.org/10.1007/s00894-014-2170-3

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