Category: 6. Chemistry

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

    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…

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