Application of graphene and aluminum doped graphene as a CO sensor: An ab initio study

The adsorption of carbon monoxide on the surface of graphene and aluminum doped graphene is studied using density functional theory. The adsorption energies have been calculated and compared for different configurations of the molecule on the surface. For each configuration the relaxed atomic coordinates were determined by calculating the local minimal of the total energy. The results indicate that the adsorption of CO on the pure graphene surface has low energy and could be considered as a physisorption, in contrast to the adsorption energy on the aluminum doped graphene, where the energy is higher and the adsorption could be considered as a chemisorptions.