Structural aspect on carbon dioxide capture in nanotubes

In this work we reported the carbon dioxide adsorption (CO2) in six different nanostructures in order to investigate the capturing capacity of the materials at nanoscale. Here we have considered the three different nanotubes including zinc oxide nanotube (ZnONT), silicon carbide nanotube (SiCNT) and single walled carbon nanotube (SWCNT). Three different chiralities such as zigzag (9,0), armchair (5,5) and chiral (6,4) having approximately same diameter are analyzed. The adsorption binding energy values under various cases are estimated with density functional theory (DFT). We observed CO2 molecule chemisorbed on ZnONT and SiCNT’s whereas the physisorption is predominant in CNT. To investigate the structural aspect, the tubes with defects are studied and compared with defect free tubes. We have also analyzed the electrical properties of tubes from HOMO, LUMO energies. Our results reveal the defected structure enhance the CO2 capture and is predicted to be a potential candidate for environmental applications.