Photocatalytic properties of graphdiyne and graphene modified TiO₂: from theory to experiment

ACS Nano. 2013 Feb 26;7(2):1504-12. doi: 10.1021/nn305288z. Epub 2013 Jan 30.


The chemical structure and electronic properties of two-dimensional (2D) carbon-supported TiO₂, TiO₂-graphdiyne, and TiO₂-graphene composites have been studied by first-principles density functional theory. Calculation results show that TiO₂(001)-graphdiyne composites possess superior charge separation and oxidation properties, having the longest lifetimes of photoexcited carriers among all of the 2D composites containing TiO₂ of different facets. Our experimental results further proved that TiO₂(001)-graphdiyne composites could be a promising photocatalyst. For photocatalytic degradation of methylene blue, the rate constant of the TiO₂(001)-graphdiyne composite is 1.63 ± 0.15 times that of the pure TiO₂(001) and 1.27 ± 0.12 times that of the TiO₂(001)-graphene composite.

Publication types

  • Research Support, Non-U.S. Gov't