Application of TiO2-supported Au for ozone molecule removal from environment: a van der Waals-corrected DFT study

In this paper, we examined the interaction of ozone molecule with TiO2-supported Au nanoparticles by performing first-principles calculations within density functional theory. The structural properties including bond lengths, bond angles and adsorption energies were calculated. The electronic properties were analyzed in view of the Mulliken charges and projected density of states. The results show that the adsorption of O-3 molecule on the N-doped TiO2-supported Au nanoparticle is more energetically favorable than the adsorption on the pristine one, suggesting that the N-doped TiO2-supported Au nanoparticle can react with O-3 molecule more strongly. It was found that the O-3 molecule tends to be strongly adsorbed on the surface of Au nanoparticles through its side oxygen atoms, providing a bridge geometry. On the TiO2 side of TiO2-supported Au overlayer, there is also a strong binding between the fivefold coordinated titanium atoms and the side oxygen atoms of O-3 molecule, where the titanium atoms represent a double contacting point with oxygen atoms. Therefore, the obtained results also propose a theoretical basis for the potential applications of TiO2-supported Au nanoparticles in gas sensor devices.