Theoretical Study of Two‐Dimensional ZrO2/g‐C3N4 Sandwich Structure Loaded Noble‐Metal Rh Single‐Atom Catalysts

Abstract Hydrogen production by photocatalysis will be an important means of obtaining hydrogen energy in the future. In this paper, a novel single‐atom catalysts structure was designed to improve the conversion efficiency of the reaction. A novel single‐atom catalysts was designed by using two‐dimensional crystalline and amorphous ZrO 2 and Graphitic Carbon Nitride g‐C 3 N 4 to form a sandwich single‐atom structure. Rh single‐atoms load was carried on the interlayer ZrO 2 surface. The electronic structure and catalytic performance of the catalyst were calculated and analyzed by density functional theory. It has been shown that the electron concentration induced by the unsaturated coordination bond on the surface of the amorphous state has an excellent effect on the photocatalytic hydrogen evolution reaction. The local surface plasmon resonance effect of noble metal reduces the work function of catalyst and improves the electron transition ability. This paper proves that amorphous interlayer photocatalyst has a wide research prospect. It provides new ideas for the design of new catalysts and green energy in the future.