Density functional theory study of nickel and copper single-atom catalysts on graphitic carbon nitride for benzene to phenol oxidation

The design and selection of the catalyst

First, a model was designed for g-C₃N₄, as a catalyst’s support, consisting of 52 atoms including 16 carbons, 27 nitrogens, and 9 hydrogen atoms for saturation of endings. This model of g-C₃N₄ consists of…