DOI: https://doi.org/10.9767/bcrec.17.3.15169.542-553

Investigating the Interaction between Methanol and the Heulandite-type Zeolite using First Principle Molecular Dynamic

Department of Chemistry, Universitas Gadjah Mada, Sekip Utara BLS 21, Yogyakarta, Indonesia

Received: 14 Jul 2022; Revised: 26 Aug 2022; Accepted: 26 Aug 2022; Available online: 30 Aug 2022; Published: 30 Sep 2022.
Editor(s): Istadi Istadi
Open Access Copyright (c) 2022 by Authors, Published by BCREC Group
Creative Commons License This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.

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Abstract

The interaction between methanol and the Heulandite-type zeolite has been unveiled to give an atomic scale detail regarding the catalytic activity of this zeolite for methanol conversion. The study was carried out by first principle molecular dynamics to get an insight into the structure and electronic behaviour of methanol inside the zeolite structure at different temperatures. The behaviour of methanol was studied when the location of the proton of Bronsted acid sites was varied to give both possible direct and less interaction with methanol. The results show that methanol interacts with the proton from zeolite to give a cationic species of [CH3OH2]+ both in 300K and 573K conditions. However, when the proton is located at different location far from possible interaction with methanol, the formation of a cationic species is hindered. This study provides an insight into the design of Heulandite type zeolite to give a catalytic activity toward methanol transformation.

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Keywords: Zeolite; heulandite; methanol; ab initio molecular dynamic; structure
Funding: Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada

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Section: Original Research Articles
Language : EN
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