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Methanol, ethanol, propanol, and butanol adsorption on H-ZSM-5 zeolite: an ONIOM study

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Abstract

The search for renewable raw materials less harmful to the environment, such as methanol, ethanol, 1-propanol, and 1-butanol has become attractive. These products are obtained more rapidly and efficiently by specific solid catalysts, mainly the zeolites. The Brønsted acid sites distributed over the sinusoidal and the straight channels are important for the alcohol dehydration reaction that produces widely used chemicals. Therefore, the ONIOM method was used to study methanol, ethanol, propanol, and butanol adsorption in H-ZSM-5 zeolite. PM6 and DFT levels were used for the high layer ONIOM, while the low layer was calculated using the UFF force field. DFT was calculated using the B3LYP global hybrid GGA, M06-2X hybrid meta-GGA, and the hybrid range separated ωB97X-D functionals at 6–31+G(d) basis set. The high layer ONIOM was completely relaxed. The binding energy shows dependence on the relaxed tetrahedra and position of acid site. The Si/Al ratio was also studied.

HOMO orbital of adsorbed alcohols showing the main contribution of zeolite for small alcohols

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Acknowledgments

The authors acknowledge the financial support of CAPES and CNPq, FAPDF and also the helpful discussion with the colleagues J. A. Dias and S. C. L. Dias. Computational resources were provided at UnB – FINEP Computational Center of Chemistry Institute.

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  1. Computational Chemistry Laboratory, Institute of Chemistry, University of Brasília, CP 4478, Brasília, DF, CEP 70904970, Brazil

    Rogério J. Costa, José R. S. Politi & João B. L. Martins

  2. Universidade Estadual de Goiás (UEG), Anápolis, Brazil

    Elton A. S. Castro

  3. Institute of Physics, University of Brasília, Brasília, DF, 70904970, Brazil

    Ricardo Gargano

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Costa, R.J., Castro, E.A.S., Politi, J.R.S. et al. Methanol, ethanol, propanol, and butanol adsorption on H-ZSM-5 zeolite: an ONIOM study. J Mol Model 25, 34 (2019). https://doi.org/10.1007/s00894-018-3894-2

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