Efficient application of zeolite catalysts demands a systematic approach to identify factors influencing their overall performance. Preliminary studies in our group on MFI-type zeolite (HZSM-5) revealed differences in the activity of Br�nsted acid sites located on the interior and exterior of catalyst particles. Here, we will compare the performance of HZSM-5 with other H+-zeolite framework structures with pores of different spatial confinement. We have used methylamine (MA) synthesis as a model acid-catalyzed reaction system. The effect of spatial confinement and the impact of zeolite acidity on its activity will be discussed through density functional theory (DFT) calculations to correlate the stability of reaction intermediates, products and transition state energies with an appropriate reactivity descriptor. The results of these DFT studies along with those from zeolite synthesis and catalytic testing will help to define structure-function relationships leading to new rational approaches in zeolite catalyst design.

Impact of spatial confinement on the activity of BrØnsted acids in zeolite catalysis

245th National Meeting (2013)

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