Pinatti Ivo M, Tello Ana C M, Pereira Paula F S, Trench Aline B, Teodoro Marcio D, Rosa Ieda L V, da Silva Albérico B F, Longo Elson, Andrés Juan, Simões Alexandre Z
Faculty of Engineering of Guaratinguetá, São Paulo State University (UNESP), 12516-410, Guaratinguetá, SP, Brazil.
Department of Analytical and Physical Chemistry, University Jaume I (UJI), Castelló 12071, Spain.
Dalton Trans. 2022 Aug 2;51(30):11346-11362. doi: 10.1039/d2dt01057g.
A systematic theoretical and experimental study was carried out to find a relationship between photoluminescence emissions and photocatalytic activity of AgSeO obtained by different synthesis methods (sonochemistry, ultrasonic probe, coprecipitation and microwave assisted hydrothermal synthesis). Experimental characterization techniques (XRD with Rietveld refinement, Raman, FTIR, UV-vis, XPS and photoluminescence spectroscopy) were used to elucidate its structural order at short, medium, and long ranges. Morphological analysis performed by FE-SEM showed distinct morphologies due to the different methods of synthesis. Based on density functional theory (DFT) calculations, it was possible to study in detail the AgSeO surface properties, including its surface energy, geometry, and electronic structure for the (100), (010), (001), (101), (011), (110), (111), (021), (012) and (121) surfaces. The equilibrium morphology of AgSeO was predicted as a truncated octahedron with exposed (111), (001), (010) and (011) surfaces. Photoluminescence emissions showed a band covering the visible spectrum, and the AgSeO obtained by the coprecipitation method presented the most intense band with a maximum in the red region. Photocatalytic results confirmed that AgSeO synthesized by the sonochemistry method is the best photocatalyst for rhodamine B degradation under UV light irradiation.
开展了一项系统的理论和实验研究，以探寻通过不同合成方法（声化学法、超声探头法、共沉淀法和微波辅助水热合成法）制备的AgSeO的光致发光发射与光催化活性之间的关系。采用实验表征技术（结合Rietveld精修的XRD、拉曼光谱、傅里叶变换红外光谱、紫外可见光谱、X射线光电子能谱和光致发光光谱）来阐明其在短程、中程和长程的结构有序性。通过场发射扫描电子显微镜进行的形态分析表明，由于合成方法不同，形态各异。基于密度泛函理论（DFT）计算，可以详细研究AgSeO的表面性质，包括其（100）、（010）、（001）、（101）、（011）、（110）、（111）、（021）、（012）和（121）表面的表面能、几何结构和电子结构。预测AgSeO的平衡形态为截顶八面体，其暴露的表面为（111）、（001）、（010）和（011）。光致发光发射显示出一个覆盖可见光谱的波段，通过共沉淀法获得的AgSeO呈现出最强的波段，在红色区域有最大值。光催化结果证实，通过声化学法合成的AgSeO是紫外光照射下罗丹明B降解的最佳光催化剂。
