SnO-nanocluster modified anatase TiO2 photocatalyst: exploiting the Sn(II) lone pair for a new photocatalyst material with visible light absorption and charge carrier separation

摘要: Modifying TiO2 to design new photocatalysts with visible light absorption and reduced charge carrier recombination for photocatalytic depollution or water splitting is a very active field. A promising approach deposit small nanoclusters of metal oxide on semiconducting such as ZnGa2O4. In this paper we present first principles density functional theory (DFT) investigation novel concept in photocatalyst materials design: Sn(II)O supported anatase (001) demonstrate that the presence Sn(II)–O lone pair gives engineering key properties photocatalysis. The modification reduces band gap over unmodified anatase, thus activating material light. This arises from upwards shift valence band, due Sn 5s–O 2p nanocluster. Enhanced separation, which efficiency, separation electrons holes onto surface work realises strategy exploiting elements raise VB edge modified enhance materials.