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Adsorption and dehydration of ethanol on isomorphously B, Al, and Ga substituted H-ZSM-5 zeolite: an embedded ONIOM study

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Abstract

Dehydration reactions are important in the petroleum and petrochemical industries, especially for the feedstock production. In this work, the catalytic activity of zeolites with different acidities for the dehydration of ethanol to ethylene and diethylether is investigated by density functional calculations on cluster models of three isomorphous B, Al, and Ga substituted H-ZSM-5 zeolites. Both unimolecular and bimolecular mechanisms are investigated. Detailed reaction profiles for the dehydration reaction, assuming either a stepwise or a concerted mechanism, were calculated by using the ONIOM(MP2:M06-2X) + SCREEP method. The adsorption energies of ethanol are −21.6, −28.1, and −27.7 kcal mol−1 on H-[B]-ZSM-5, H-[Al]-ZSM-5, and H-[Ga]-ZSM-5 zeolites, respectively. The activation energies for the rate-determining step of the unimolecular concerted mechanism for the ethylene formation are 48.5, 42.6, and 43.6 kcal mol−1 on H-[B]-ZSM-5, H-[Al]-ZSM-5, and H-[Ga]-ZSM-5 zeolites, respectively. The activation energies for the ethoxy formation as the rate-determining step for the bimolecular formation of diethylether are 42.3, 40.0, and 41.1 kcal mol−1 on H-[B]-ZSM-5, H-[Al]-ZSM-5, and H-[Ga]-ZSM-5 zeolites, respectively. The results indicate that the catalytic activities for the dehydration of ethanol decrease in the order H-[Al]-ZSM-5 ~ H-[Ga]-ZSM-5 > H-[B]-ZSM-5. Besides the acid strength, the zeolite framework affects the reaction by stabilizing the reaction intermediates, leading to more stable adsorption complexes and lower activation barriers.

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Acknowledgments

Nattida Maeboonruan acknowledges the Science Technology, Engineering, Mathematics (STEM) grant SCA-CO-2561-6176-TH. Bundet Boekfa acknowledges the Thailand Research Fund (TRF) grant MRG6080103. Support from the Kasetsart Research and Development Institute (KURDI) and the Faculty of Liberal Arts and Science Kasetsart University; the Thailand Graduate Institute of Science and Technology (TGIST); the National e-Science Infrastructure Consortium; the Graduate School of Kasetsart University; the Ministry of Higher Education, Science, Research and Innovation; and the Thai Agro Energy Public Company Limited is also acknowledged.

Funding

This work was supported by Science Technology, Engineering, Mathematics (STEM) grant SCA-CO-2561-6176-TH and the Thailand Research Fund (TRF) grant MRG6080103.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Liberal Arts and Science, Kasetsart University Kamphaeng Saen Campus, Nakhon Pathom, 73140, Thailand

    Nattida Maeboonruan, Bundet Boekfa, Thana Maihom & Piti Treesukol

  2. Center for Advanced Studies in Nanotechnology for Chemical, Food and Agricultural Industries, Kasetsart University Institute for Advanced Studies, Kasetsart University, Bangkok, 10900, Thailand

    Bundet Boekfa

  3. School of Molecular Science and Engineering, Vidyasirimedhi Institute of Science and Technology (VISTEC), Rayong, 21210, Thailand

    Kanokwan Kongpatpanich, Michael Probst & Jumras Limtrakul

  4. National Nanotechnology Center (NANOTEC), National Science and Technology Development Agency, Pathum Thani, 12120, Thailand

    Supawadee Namuangruk

  5. Institute of Ion Physics and Applied Physics, University of Innsbruck, 6020, Innsbruck, Austria

    Michael Probst

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  1. Nattida Maeboonruan
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Contributions

Nattida Maeboonruan: investigation, methodology, and writing.

Bundet Boekfa: supervision, conceptualization, investigation, methodology, and writing.

Thana Maihom: conceptualization and investigation.

Piti Treesukol: conceptualization and writing.

Kanokwan Kongpatpanich: conceptualization and investigation.

Supawadee Namuangruk: conceptualization and investigation.

Michael Probst: conceptualization and writing.

Jumras Limtrakul: conceptualization and investigation.

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Correspondence to Bundet Boekfa.

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Maeboonruan, N., Boekfa, B., Maihom, T. et al. Adsorption and dehydration of ethanol on isomorphously B, Al, and Ga substituted H-ZSM-5 zeolite: an embedded ONIOM study. J Mol Model 27, 354 (2021). https://doi.org/10.1007/s00894-021-04979-8

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