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In many photocatalytic reaction paths, the breaking of the first CO bond in a CO2 molecule is often the key step that becomes the rate‐controlled reaction step. In this paper, a graphitic carbon nitride (g‐C3N4) supported nickel single‐atom catalyst (Ni@g‐C3N4) was successfully constructed, and the mechanism of CO2 catalytic reduction was systematically studied based on density functional theory...
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