Adsorption of ozone and carbon monoxide molecule on the surface of two stable isomers of C60O fullerene oxide has been calculated using the density functional theory method. A systematic evaluation showed that the open [5,6] isomer reacts with the O3 molecule by adsorption energy of −168.71kJ/mol and significantly charge transfer from fullerene oxide to ozone molecule. Furthermore, O3 molecule adsorption has a considerable effect on the energy gap of open [5,6] fullerene oxide which is indicated the high sensitivity of electronic features of this isomer of C60O toward O3 adsorption. From the results, it was found that closed [6,6] isomer of fullerene oxide adsorbs the CO molecule with significant adsorption energy compared to the [5,6] isomer. Based on the findings, we propose that the C60O stable isomers are remarkable materials for future experimental studies for adsorption and removal of ozone and carbon monoxide molecules.
