DFT calculations for single-atom confinement effects of noble metals on monolayer g-CN for photocatalytic applications.

Graphitic carbon nitride, as a very promising two-dimensional structure host for single atom catalysts (SACs), has been studied extensively due to its significant confinement effects of single atoms for photocatalytic applications. In this work, a systematic investigation of g-CN confining noble metal single atoms (NM@g-CN) will be performed by using DFT calculations. The geometric structure calculations indicate that the most favorable anchored sites for the NM is located in the six-fold cavity, and the deformed wrinkle space of g-CN helps the NM to be stabilized in the six-fold cavity.