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

ABSTRACT: During the present study, single-atom catalysts (SACs) were designed by decorating graphitic carbon nitride with copper (I) and nickel (I) ions. The designed catalysts were employed for studying the possible reaction pathways for benzene to phenol oxidation. The calculations were carried out using the density functional theory (DFT) method at the M06-2X/def2-SVP level of theory. To select the catalyst among various spin multiplicities and decoration places, the relative energies, interaction energies, and energy gaps were compared, which showed the smaller spin multiplicity and center position of the decorated metal was the most suitable case for both SACs. To investigate the reaction process, two possible routes were considered and the relative energies and Gibbs free energies of all invo

SUBMITTER: Arab N 

PROVIDER: S-EPMC11992235 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature