Interaction of a Ti-doped semi-fullerene (TiC30) with molecules of CO and CO2

Using density functional theory (DFT) and molecular dynamics (MD), we studied the interaction of a titanium atom with a half of a C60 fullerene (i.e., C30), formed from the corannulene structure with a pentagonal base. We considered atmospheric pressure and 300 K. We found that the most stable adsorption of the titanium atom on C30 occurs in the concave surface of the molecule. Afterward, we investigated the interaction of the system C30-titanium with carbon monoxide and carbon dioxide molecules, respectively. We found that each of these molecules is chemisorbed, with no dissociation. The value of the adsorption energy for the carbon monoxide molecule varies from -0.897 to -1.673 eV, and for the carbon dioxide molecule, it is between -1.065 and -1.274 eV. These values depend on the initial orientation of these molecules with respect to TiC30. Graphical Abstract The TiC30 system chemisorbs CO or CO2ᅟwith no dissociation at atmospheric pressure and 300K.