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

Graphite-like carbon nitride (g-C3N4)-based material has received a considerable attention because of their prominent photo/electro-catalytic performance. However, there is currently a lack of theoretical knowledge on the connection between the interface and increased catalytic activity. In this study, we have covered the promising methods for using g-C3N4 effectively. We further divided the methodologies into three categories: fabrication of hybrid and heterostructures, electronic structure tuning, and geometric structure manipulation. In order to suggest best possible scenarios for their employment in the advancement of effective solar H2 generation in the future, we also compared recent results and significant accomplishments for g-C3N4-based catalysts modified based on the three ways indicated above. Moreover, our study also explain very well most effective site of doping for enhanced catalytic activity.