Investigating the spatial charge density flow and molecular structure of g-C3N4 photocatalyst from a computational perspective

The production of hydrogen from water using a catalyst and solar energy is an ideal future energy source, independent of fossil reserves. For an economical use of water and solar energy, catalysts that are sufficiently efficient, stable, inexpensive and capable of harvesting light are required. Here, we show that an abundant material, polymeric carbon nitride, can produce hydrogen from water under visible-light irradiation in the presence of a sacrificial donor. Contrary to other conducting polymer semiconductors, carbon nitride is chemically and thermally stable and does not rely on complicated device manufacturing. The results represent an important first step towards photosynthesis in general where artificial conjugated polymer semiconductors can be used as energy transducers.

The pollutants classified as "persistent organic pollutants (POPs)", are being subject to high concern among the scientific community due to their persistence in the environment. TiO2-based photocatalytic process has shown a great potential as a low-cost, environmentally friendly and sustainable treatment technology to remove POPs in sewage to overcome the shortcomings of the conventional technologies. However, this technology suffers from some main technical barriers that impede its commercialization, i.e., the inefficient exploitation of visible light, low adsorption capacity for hydrophobic contaminants, uniform distribution in aqueous suspension and post-recovery of the TiO2 particles after water treatment. To improve the photocatalytic efficiency of TiO2, many studies have been carried out with the aim of eliminating the limitations mentioned above. This review summarizes the recently developed countermeasures for improving the performance of TiO2-based photocatalytic degradation of organic pollutants with respect to the visible-light photocatalytic activity, adsorption capacity, stability and separability. The performance of various TiO2-based photocatalytic processes for POPs degradation and the underlying mechanisms were summarized and discussed. The future research needs for TiO2-based technology are suggested accordingly. This review will significantly improve our understanding of the process of photocatalytic degradation of POPs by TiO2-based particles and provide useful information to scientists and engineers who work in this field.