Whether planar or corrugated graphitic carbon nitride combined with titanium dioxide exhibits better photocatalytic performance?

The density functional theory method was performed to study the electronic structures of planar (pGN), corrugated (cGN) graphitic carbon nitride and their interactions with titanium dioxide cluster (TiO2)(7). The transfer of photoinduced electrons was analyzed and electronic excitations were calculated. The obtained results show that cGN is thermodynamically more stable than pGN. cGN chemically interacts with titanium dioxide clusters, while the interaction between pGN and the cluster is assigned to physical nature. The combination of cGN and pGN with (TiO2)(7) reduces the energy of the first excited states compared to that of the pure substances. The photocatalytic activities were estimated based on hypotheses on the location of the reduction and oxidation sites, the distance between the photoinduced holes and electrons and the electron density of molecular orbitals involved in the excitation. cGN/TiO2 is predicted to have a higher photocatalytic activity than pGN/TiO2.

Automated summary

The density functional theory method was used to study the electronic structures of cGN, pGN, and their interactions with (TiO2)(7), analyzing their stability, chemical interactions, and photocatalytic activities based on electron transfer and excitations. The results showed cGN to be thermodynamically more stable and chemically interact with titanium dioxide clusters, predicting higher photocatalytic activity compared to pGN.