Core shell ZnO-MnO2 nanocomposites for dye degradation and DFT simulation

IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of the Iranian Chemical Society Pub Date : 2024-10-23 DOI:10.1007/s13738-024-03118-3
F. Joudi, W. Selmi, J. Ben Naceur, R. Chtourou
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Abstract

To enhance the photogeneration and separation of charge carriers, ZnO/MnO2 nanocomposites were efficiently synthesized using a simple hydrothermal process and tested as photocatalyst for dye degradation. The samples of ZnO, MnO2, and ZnO/MnO2 nanocomposites were investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM), UV–vis diffuse reflection spectroscopy, and photoluminescence spectra (PL). The photocatalytic activity of the ZnO/MnO2 prepared using 10 mg was significantly higher than that of ZnO or MnO2, as demonstrated by optical and photoluminescence measurements. In fact, the degradation efficiency of methyl orange (MO) with ZnO/MnO2 (10 mg) reaching to 98% after 2 h of sunlight irradiation. The enhanced degradation of MO compared with pure ZnO and MnO2 can be attributed to the high surface area, efficient sunlight absorption, and excellent charge carrier separation of the ZnO/MnO2 photocatalyst. Density functional theory (DFT) simulations of ZnO and MnO2 further revealed the electronic origins of the structural properties, showing that the photocatalytic activity is due to the electron transitions between the valence and conduction bands of materials.

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用于染料降解的核壳 ZnO-MnO2 纳米复合材料及 DFT 模拟
为了提高电荷载流子的光生成和分离,采用简单的水热法高效合成了 ZnO/MnO2 纳米复合材料,并将其作为光催化剂进行了染料降解测试。通过 X 射线衍射 (XRD)、扫描电子显微镜 (SEM)、紫外-可见漫反射光谱和光致发光光谱 (PL) 对 ZnO、MnO2 和 ZnO/MnO2 纳米复合材料样品进行了研究。光学和光致发光测量结果表明,使用 10 mg 制备的 ZnO/MnO2 的光催化活性明显高于 ZnO 或 MnO2。事实上,在阳光照射 2 小时后,ZnO/MnO2(10 毫克)对甲基橙(MO)的降解效率可达 98%。与纯 ZnO 和 MnO2 相比,甲基橙的降解能力更强,这主要归功于 ZnO/MnO2 光催化剂的高比表面积、高效的阳光吸收能力和出色的电荷载流子分离能力。对 ZnO 和 MnO2 的密度泛函理论(DFT)模拟进一步揭示了结构特性的电子起源,表明光催化活性是由材料价带和导带之间的电子跃迁引起的。
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来源期刊
CiteScore
4.40
自引率
8.30%
发文量
230
审稿时长
5.6 months
期刊介绍: JICS is an international journal covering general fields of chemistry. JICS welcomes high quality original papers in English dealing with experimental, theoretical and applied research related to all branches of chemistry. These include the fields of analytical, inorganic, organic and physical chemistry as well as the chemical biology area. Review articles discussing specific areas of chemistry of current chemical or biological importance are also published. JICS ensures visibility of your research results to a worldwide audience in science. You are kindly invited to submit your manuscript to the Editor-in-Chief or Regional Editor. All contributions in the form of original papers or short communications will be peer reviewed and published free of charge after acceptance.
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