Origin of Charge Trapping in TiO/Reduced Graphene Oxide Photocatalytic Composites: Insights from Theory.

Composites of titanium dioxide (TiO) and reduced graphene oxide (RGO) have proven to be much more effective photocatalysts than TiO alone. However, little attention has been paid so far to the chemical structure of TiO/RGO interfaces and to the role that the unavoidable residual oxygen functional groups of RGO play in the photocatalytic mechanism. In this work, we develop models of TiO rutile (110)/RGO interfaces by including a variety of oxygen functional groups known to be present in RGO.