(1)背景:制药的使用越来越多,需要长期发展有效的策略,包括定制高度特定的新材料以将其从环境中移除。光催化降解一直是该领域研究人员日益关注的主题。(2)方法:本文主要研究了在TiO2表面沉积一层薄金属层的可能性,并采用理论和实验相结合的方法研究了其光催化降解环丙沙星的性能。(3)结果:基于24d金属在TiO2上的附着力的广泛DFT筛选,选择Cu进行进一步的工作,由于令人满意的预期稳定性和良好的可用性。成功合成了(Cu)TiO2,并用XRD对其进行了表征,SEM+EDS和UV-Vis分光光度法。TiO2表面上均匀分布的铜对应于在高亲和力富氧位点上的结合,如DFT计算所提出的。与裸露的未改性TiO2相比,环丙沙星的光催化降解速率提高了约1.5倍。(4)结论:观察到的结果归因于吸附的Cu能够阻止TiO2的团聚并增加活性催化面积,以及通过DFT计算预测的带隙变窄。
(1) Background: An increasing use of pharmaceutics imposes a need for the permanent development of efficient strategies, including the tailoring of highly specific new materials for their removal from the environment. Photocatalytic degradation has been the subject of increasing interest of the researchers in the field. (2) Methods: This paper is focused on the investigation of the possibility to deposit a thin metal layer on a TiO2 surface and study its photocatalytic performance for the degradation of ciprofloxacin using a combination of theoretical and experimental methods. (3) Results: Based on the extensive DFT screening of 24 d-metals\' adhesion on TiO2, Cu was selected for further work, due to the satisfactory expected stability and good availability. The (Cu)TiO2 was successfully synthesized and characterized with XRD, SEM+EDS and UV-Vis spectrophotometry. The uniformly distributed copper on the TiO2 surface corresponds to the binding on high-affinity oxygen-rich sites, as proposed with DFT calculations. The photocatalytic degradation rate of ciprofloxacin was improved by about a factor of 1.5 compared to the bare non-modified TiO2. (4) Conclusions: The observed result was ascribed to the ability of adsorbed Cu to impede the agglomeration of TiO2 and increase the active catalytic area, and bandgap narrowing predicted with DFT calculations.