摘要
采用基于密度泛函理论的第一性原理方法和周期性平板模型相结合的方法,对Ag原子掺杂TiO2(101)面进行了理论计算。结果表明Ag原子有向表面富集的趋势,其中银原子在TiO2(101)表面最外层能量最低,结构最为稳定。Mulliken电荷布居分析结果表明,掺杂过程中电子由Ag原子向周围原子移动。能带结构和态密度分析表明掺杂银原子后,TiO2(101)面禁带中间出现了明显的由银4d轨道构成的杂质能级,该能级的出现导致了TiO2(101)面的吸收光谱向长波方向移动,产生的红移现象,有利于光催化性能的提高。
The theoretical calculation of Ag-doping on anatase TiO2（101） surface has been carried out using first principles density functional theory.The study showed that Ag prefers to the enrichment on the surface,and the total energy of Ag at the outermost layer of TiO2（101） was the lowest,and structure was the most stable.Mulliken population analysis results showed that the electrons transfer from Ag atom to the surrounding atoms.The electronic and geometrical properties indicated that there was a impurity level consisted of Ag（4d） in the middle of band gap of TiO2（101）.This impurity level made the adsorption spectrometry move to long-wave direction,which benefit to the improvement of anatase photocatalysis.
出处
《广东化工》
CAS
2012年第6期55-56,共2页
Guangdong Chemical Industry
基金
国家自然科学基金(50684001)资助项目
