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A theoretical study of cis–trans isomerisation in H-ZSM5: probing the impact of cluster size and zeolite framework on energetics and structure

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Abstract

In this study the results from a series of calculations are reported that probe the influence of the QM cluster size and the extended framework treatment in ONIOM calculations. This is done by comparing the differences in the structures and energetics obtained during simulations of cis–trans isomerisation of butene in H-ZSM-5 at varying level of accuracy. Seven different models have been employed; 3T, 5T and 10T DFT cluster models, and to more effectively encode the extended framework of ZSM-5; 3T:46T, 5T:46T, 10T:46T DFT:MM ONIOM models, and a 46T DFT cluster model. The results show that irrespective of the exact QM cluster size, relatively small gasphase clusters show clear limitations due to the neglect of the extended framework. In particular, the structural and electronic implications of using the different zeolite models have been rigorously assessed using the multivariate statistical method principal components analysis (PCA).

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Acknowledgement

The author would like to thank Prof. Jumras Limtrakul and Dr. Paul Gleeson for useful discussions during the preparation of the manuscript. The author would also like to acknowledge the support provided by The Thailand Research Fund.

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Authors and Affiliations

  1. Chemistry Department, Faculty of Science, King Mongkut’s Institute of Technology Ladkrabang, Bangkok, 10520, Thailand

    Duangkamol Gleeson

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  1. Duangkamol Gleeson
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Correspondence to Duangkamol Gleeson.

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Gleeson, D. A theoretical study of cis–trans isomerisation in H-ZSM5: probing the impact of cluster size and zeolite framework on energetics and structure. J Comput Aided Mol Des 22, 579–585 (2008). https://doi.org/10.1007/s10822-008-9207-6

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  • DOI: https://doi.org/10.1007/s10822-008-9207-6

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