Research progress on acidity calculation of ZSM-5 molecular sieve by density functional theory
The research progress of acidity calcu-lation of ZSM-5 molecular sieve by density func-tional theory(DFT)was reviewed from the aspects of molecular sieve modification,acid sites,acid types and acid intensity,and the existing problems and future development direction of this calculation method were analyzed.It was pointed out that in the future,when using DFT to calculate the acidity of ZSM-5 molecular sieve,it should pay attention to the selection of cluster models,accurate fixation of atomic positions,and the establishment of synergis-tic research models for molecular sieve dual or mul-tiple acidic centers.
万方数据
维普
