DFT and DFT/MM study of the structure and properties of zeolites

Abstract:
Computational methodology will be developed and tested and subsequently
applied to model structure, properties and catalytic activity of
catalytically important systems based on zeolites. Selected embedding
schemes combining different high and low methods will be used to
investigate their effects on the calculated properties relevant to
selected steps of important catalytic reactions on the industrially most
important zeolites (ZSM-5, ferrierite and the beta zeolite). As the high
method we will employ the MP2 method and especially various DFT
functionals and further we will study the effects of different DFT
functionals (especially the differences between pure and hybrid ones) on
the computational results. We propose to model employing the embedding
schemes and periodic DFT several catalytically important zeolite systems
(ZSM-5, the beta zeolite, ferrierite) in which there are two catalytically
active metal cations (Zn2+, Ce2+ and Co2+, Ag+) in different distances.