TS-1分子筛骨架钛分布的DFT理论研究  

DFT Study on Titanium Distribution in the Framework of TS-1 Zeolite

作　　者：邢乃军 Xing Naijun(Binzhou Kaidi Environmental Protection Technology Co.,Ltd.,Binzhou 256603,China)

机构地区：[1]滨州市恺迪环保科技有限公司,山东滨州256600

出　　处：《广东化工》2020年第10期46-47,65,共3页Guangdong Chemical Industry

摘　　要：采用密度泛函理论的B3LYP-D3方法,在6-31G(d,p)基组水平上研究了钛硅分子筛TS-1的骨架钛分布最佳替代位置。通过计算12个T位上的取代能,发现最易发生取代的位置是T10位,其次是T1、T9和T11位。Ti替代Si之后,Ti-O键长明显大于Si-O键长,增加范围为0.137~0.155?,中心原子的NPA电荷明显降低。前线轨道分析表明,HOMO-LUMO的能级差在Ti替代后都有所降低,分子筛活性明显提升。Density function theory(DFT) B3 LYP-D3 method has been employed to study the priority substitution position of Ti atom in TS-1 zeolite. The results of substitution energies show that the priority substitution sequence is T10>T1>T9>T11. After substitution, the Ti-O bond length is significantly greater than the Si-O bond length, with a increase range of 0.137 to 0.155 ?. Moreover, the NPA analysis of indicates that the charge of center atom decreases after substitution. In addition, frontier molecular orbital analysis shows a decrease of HOMO-LUMO gap, indicating the increased activity in TS-1 zeolite.

关 键 词：密度泛函理论 TS-1分子筛 钛分布 

分 类 号：TQ[化学工程]