钛硅分子筛中钛原子落位的讨论  

DFT study of Ti-location in titanium silicalite-1 molecular sieve

作　　者：杨琦武[1] 耿玉侠[1] 张媛[1] 刘文[1] 马国栋[1] 屈一新[2] 

机构地区：[1]中国天辰工程有限公司,天津300409 [2]北京化工大学,北京100029

出　　处：《工业催化》2015年第8期619-624,共6页Industrial Catalysis

摘　　要：采用计算化学方法,使用密度泛函理论计算TS-1分子筛十二个不同T位的5T模型、8T模型与模板剂TEA+结构和能量,讨论Ti原子进入TS-1分子筛的优先落位。通过对弛豫能结果的分析,发现T3和T12位的结构柔性最大。通过Ti进入十二个不同T位的取代能和其与TEA+相互作用能的比较,得出不同T位的优先顺序为T1、T12>T2、T3、T6、T7、T8、T9>T4、T5、T10、T11。综合比较结构的柔性和总能量,得出了T12位是钛原子的最优先落位。The structure and energy of twelve different T position of TS-1 molecular sieve with 5T model, 8T model and template agent TEA ＋ were calculated by using DFF method, and the priority positions of Ti in TS-1 molecular sieve were discussed. Base on the analysis of the relaxation energy results, it was found that T3 and T12 sites possessed the maximum structural flexibility. Moreover, comparing the substitution energy of Ti to the twelve different T sites with its interaction energy with TEA ＋ , the order of T priority site was T1, T12 〉 T2, T3, T6, T7, T8, T9 〉 T4, TS, T10, T11. It was concluded that T12 was the most pri- ority site by comprehensive comparison of the flexibility and total energy of the structure.

关 键 词：催化化学:TS-1分子筛 MFI结构 钛原子落位 T位 

分 类 号：O643.36[理学—物理化学] TQ426.1[理学—化学]