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

The adsorption of CO 2 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 CO 2 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 CO 2 prefers to attack a Be atom from its one O-head, releasing energy of 14.30 kcal/mol. By increasing the number of adsorbed CO 2 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.