DFT calculations for single-atom confinement effects of noble metals on monolayer g-C₃N₄ for photocatalytic applications.

ABSTRACT: 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-C₃N₄ confining noble metal single atoms (NM₁@g-C₃N₄) will be performed by using DFT calculations. The geometric structure calculations indicate that the most favorable anchored sites for the NM₁ is located in the six-fold cavity, and the deformed wrinkle space of g-C₃N₄ helps the NM₁ to be stabilized in the six-fold cavity. The electronic structure calculations show that the conduction band of NM₁@g-C_3</

SUBMITTER: Yang C 

PROVIDER: S-EPMC8694374 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature