Investigating the Interaction between Methanol and the Heulandite-type Zeolite using First Principle Molecular Dynamic
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 electr...
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| Main Authors: | , |
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| Format: | Article PeerReviewed |
| Language: | English |
| Published: |
Department of Chemical Engineering, Universitas Diponegoro
2022
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| Subjects: | |
| Online Access: | https://repository.ugm.ac.id/283403/1/Wulandhani_TK.pdf https://repository.ugm.ac.id/283403/ https://bcrec.id/ https://doi.org/10.9767/bcrec.17.3.15169.542-553 |
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| Institution: | Universitas Gadjah Mada |
| Language: | English |
| Summary: | 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
Brönsted 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 300 and 573 K
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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