CAJ | 학술논문

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。
채용계산화학방법，사용밀도범함이론계산 TS -1분자사십이개불동 T 위적5T 모형、8T모형여모판제 TEA ﹢결구화능량，토론 Ti 원자진입 TS -1분자사적우선락위。통과대이예능결과적분석，발현 T3화 T12위적결구유성최대。통과 Ti 진입십이개불동 T 위적취대능화기여 TEA ﹢상호작용능적비교，득출불동 T 위적우선순서위 T1、T12＞ T2、T3、T6、T7、T8、T9＞ T4、T5、T10、T11。종합비교결구적유성화총능량，득출료 T12위시태원자적최우선락위。
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 DFT 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,T5,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.