Interaction of O2 with reduced rutile TiO2(110) surface

► BBOVs tend to form single point defects because of repulsion between BBOVs. ► The dissociative adsorption of O2 are more stable than molecular configuration. ► In dissociative configuration, oxygen adatom forms an OO complex on the surface. ► The oxygen adatom can undergo repeated movements between two neighboring Ti atoms. ► Two O2 molecules reacting with a BBOV can form an ozone molecule on the surface.