Green-route synthesis and ab-initio studies of a highly efficient nano photocatalyst:Ce/zinc-oxide nanopetals

绿色合成及高效纳米光催化剂Ce/氧化锌纳米花瓣的从头算研究

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Abstract

In the present work, Zinc-oxide nanostructures and Ce/Zinc-oxide nanopetals were synthesized by a new environmentally friendly green synthesis method using the Withania coagulans plant. Cerium nitrate Ce(NO(3))(3) and zinc nitrate Zn(NO(3))(2) were used as precursors. The prepared nanostructures were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), and ultraviolet spectroscopy (UV-vis). Crystal planes (100), (002), (101), (102), (110), (103), (200), (112) and (201) at 2θ 31.75°, 34.35°, 36.2°, 47.55°, 56.6°, 62.75°, 66.3°, 67.9°, and 69.09° respectively confirmed the hexagonal wurtzite crystal structure of Zinc-oxide. Angular shifts for Ce(1%) doped Zinc-oxide and Ce(3%) doped Zinc-oxide nanopetal nanostructures were observed in the (100) and (101) planes of the crystal. More specifically, using Scherrer's equation, the crystallite sizes of Zinc-oxide, Ce(1%) doped Zinc-oxide nanopetals, Ce(3%) doped Zinc-oxide nanopetals, and Ce(5%) doped Zinc-oxide nanopetals were 16.48 ± 02 nm, 17.8 ± 2 nm, 18.8 ± 2 nm, and 18.87 ± 2 nm, respectively. The pure Zinc-oxide grain had the appearance of a nanoflower. On the other hand, the nanopetal structure of Ce(5%) doped Zinc-oxide nanopetals had oval-shaped nanopetal morphology. The absorption peaks were observed at 373, 376.4, 377, and 378 nm for Zinc-oxide, Ce(1%) doped Zinc-oxide nanopetals, Ce(3%) doped Zinc-oxide nanopetals, and Ce(5%) doped Zinc-oxide nanopetals, respectively, which results in a progressive redshift. The gap energies of Zinc-oxide, Ce(1%) doped Zinc-oxide nanopetals, Ce(3%) doped Zinc-oxide nanopetals, and Ce(5%) doped Zinc-oxide nanopetals were 2.796, 2.645, 2.534, and 2.448 eV, respectively. Photodegradation under visible light (>400 nm) indicates the high efficiency of the photocatalyst based on Ce(5%) doped Zinc-oxide nanopetals. DFT calculations, structural changes, charge analysis, and electronic band structures were carried out to confirm the experiment.

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