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Article

Influence of Topology and Brønsted Acid Site Presence on Methanol Diffusion in Zeolites Beta and MFI

1
Department of Chemistry, Kwame Nkrumah University of Science and Technology, Kumasi 1916, Ghana
2
School of Chemistry, Cardiff University, Main Building, Cardiff CF10 3AT, UK
3
Department of Chemistry, University of Bath, Bath BA2 7AY, UK
4
National Centre for Catalysis Research, Department of Chemistry, Indian Institute of Technology Madras, Chennai 600 036, India
5
School of Chemistry, University of Leeds, Leeds LT2 9JT, UK
*
Author to whom correspondence should be addressed.
Catalysts 2020, 10(11), 1342; https://doi.org/10.3390/catal10111342
Received: 30 October 2020 / Revised: 13 November 2020 / Accepted: 14 November 2020 / Published: 18 November 2020
(This article belongs to the Special Issue Advances in Zeolite Catalysts)
Detailed insight into molecular diffusion in zeolite frameworks is crucial for the analysis of the factors governing their catalytic performance in methanol-to-hydrocarbons (MTH) reactions. In this work, we present a molecular dynamics study of the diffusion of methanol in all-silica and acidic zeolite MFI and Beta frameworks over the range of temperatures 373–473 K. Owing to the difference in pore dimensions, methanol diffusion is more hindered in H-MFI, with diffusion coefficients that do not exceed 10 × 10−10 m2s−1. In comparison, H-Beta shows diffusivities that are one to two orders of magnitude larger. Consequently, the activation energy of translational diffusion can reach 16 kJ·mol−1 in H-MFI, depending on the molecular loading, against a value for H-Beta that remains between 6 and 8 kJ·mol−1. The analysis of the radial distribution functions and the residence time at the Brønsted acid sites shows a greater probability for methylation of the framework in the MFI structure compared to zeolite Beta, with the latter displaying a higher prevalence for methanol clustering. These results contribute to the understanding of the differences in catalytic performance of zeolites with varying micropore dimensions in MTH reactions. View Full-Text
Keywords: methanol diffusion; zeolites; molecular dynamics; MTH reactions methanol diffusion; zeolites; molecular dynamics; MTH reactions
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MDPI and ACS Style

Botchway, C.H.; Tia, R.; Adei, E.; O’Malley, A.J.; Dzade, N.Y.; Hernandez-Tamargo, C.; de Leeuw, N.H. Influence of Topology and Brønsted Acid Site Presence on Methanol Diffusion in Zeolites Beta and MFI. Catalysts 2020, 10, 1342. https://doi.org/10.3390/catal10111342

AMA Style

Botchway CH, Tia R, Adei E, O’Malley AJ, Dzade NY, Hernandez-Tamargo C, de Leeuw NH. Influence of Topology and Brønsted Acid Site Presence on Methanol Diffusion in Zeolites Beta and MFI. Catalysts. 2020; 10(11):1342. https://doi.org/10.3390/catal10111342

Chicago/Turabian Style

Botchway, Cecil H., Richard Tia, Evans Adei, Alexander J. O’Malley, Nelson Y. Dzade, Carlos Hernandez-Tamargo, and Nora H. de Leeuw 2020. "Influence of Topology and Brønsted Acid Site Presence on Methanol Diffusion in Zeolites Beta and MFI" Catalysts 10, no. 11: 1342. https://doi.org/10.3390/catal10111342

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