ZnO@PPL复合材料的实验与理论计算研究

Experimental and theoretically computational study of ZnO@PPL composites

利用水热合成法制备氧化锌(ZnO)和植物多酚(Polyphenol, PPL)复合材料,标记为ZnO@PPL。结构、光谱和电子显微镜分析表明,复合材料中ZnO的晶型为六方纤锌矿型,PPL均匀包覆于ZnO表面,形成松果状结构。选择了三种多酚模型并构建多种多酚与ZnO的络合方式,对ZnO@PPL模型进行了密度泛函理论计算,从结构和热力学反应方面探索了复合物各种异构体的稳定性。对最稳定的电子结构和激发态性质进行计算,得到的电子光谱与实验结果相符合。结构分析显示,复合材料的组分ZnO和PPL的界面作用主要由H…OZ和OPPL—Zn键贡献。抗紫外性能研究表明,ZnO@PPL复合材料具有优异的紫外屏蔽性能,可以屏蔽全紫外波长范围内的光。

A composite of zinc oxide(ZnO)and plant polyphenol(PPL)(marked as ZnO@PPL)was successfully prepared by a simple hydrothermal method.The structural,spectroscopic and electron microscopic analyses show that the ZnO in the composite is of hexagonal wurtzite,and PPL is uniformly coated on the surface of ZnO to form a pinecone-like structure.Density functional theory calculations were conducted on the composite,where three types of PPL models were selected and different coordination modes between PPL and ZnO were constructed.The stability of various isomers of the composite was explored from the perspectives of structure and thermodynamic reactions.The most stable electronic structures and the properties of the excited state are calculated,and the electronic spectra obtained are in agreement with the experimental results.Structural analysis displays that the interfacial interaction between ZnO and PPL is mainly contributed by H…O Z and O PPL—Zn bonds.UV resistance study shows that the ZnO@PPL composite has excellent UV shielding property,which can cover the whole UV region.