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Capture of carbon dioxide by a nanosized tube of BeO: a DFT study

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Abstract

The adsorption of CO2 molecule in the interior and exterior surfaces of a BeO nanotube was investigated by means of density functional calculations in terms of energetic, electronic, and geometric properties. It was found that the existence of a CO2 inside a (4, 4) armchair tube is more stable than its adsorption on the outside by about 0.13 kcal/mol. The adsorption on the exterior surface is site-selective so that CO2 prefers to attack a Be atom from its one O-head, releasing energy of 14.30 kcal/mol. By increasing the number of adsorbed CO2 molecules, the adsorption energy is decreased. We predicted that the electronic properties and quantum molecular descriptors of the tube cannot be significantly influenced by the adsorption process.

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Authors and Affiliations

  1. Central Tehran Branch, Islamic Azad University, Tehran, Iran

    Ali Ahmadi Peyghan

  2. Garmsar Branch, Islamic Azad University, Garmsar, Iran

    Sirous Yourdkhani

Authors
  1. Ali Ahmadi Peyghan
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  2. Sirous Yourdkhani
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Correspondence to Sirous Yourdkhani.

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Peyghan, A.A., Yourdkhani, S. Capture of carbon dioxide by a nanosized tube of BeO: a DFT study. Struct Chem 25, 419–426 (2014). https://doi.org/10.1007/s11224-013-0307-0

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  • DOI: https://doi.org/10.1007/s11224-013-0307-0

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