A Theoretical Study on a Visible-Light Photo-Catalytic Activity in Carbon-Doped SrTiO3 Perovskite
Carbon-doping has been explored to enhance the visible-light photocatalytic activity in SrTiO3 perovskite. Here, we considered carbon anion (C2−)-doping at oxygen site, because no oxygen vacancy is then formed. From our density functional theory (DFT) calculations for carbon anion-doped cluster models, it was found that carbon anion-doping enhances the visible-light photocatalytic activity, realizing a stable crystal structure. Finally, we concluded that carbon anion-doped SrTiO3 is one of the best visible-light active photocatalysts.
KeywordsPhotocatalytic Activity Potential Energy Curve Visible Light Region Strong Covalent Bonding Hybrid Density Functional Theory
- 20.Varetto U 〈MOLEKEL 4. 3.〉; Swiss National Supercomputing Centre: Manno, Switzerland Google Scholar