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All Journal Bulletin of Chemical Reaction Engineering & Catalysis Bulletin of Chemical Reaction Engineering & Catalysis
Fajar Inggit Pambudi
Department of Chemistry, Universitas Gadjah Mada, Sekip Utara BLS 21, Yogyakarta
Chemical Engineering, Chemistry & Bioengineering Chemistry

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Investigating the Interaction between Methanol and the Heulandite-type Zeolite using First Principle Molecular Dynamic Fiska Dewi Wulandhani; Fajar Inggit Pambudi
Bulletin of Chemical Reaction Engineering & Catalysis 2022: BCREC Volume 17 Issue 3 Year 2022 (September 2022)
Publisher : Department of Chemical Engineering - Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.9767/bcrec.17.3.15169.542-553

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.
Investigating the Interaction between Methanol and the Heulandite-type Zeolite using First Principle Molecular Dynamic Fiska Dewi Wulandhani; Fajar Inggit Pambudi
Bulletin of Chemical Reaction Engineering & Catalysis 2022: BCREC Volume 17 Issue 3 Year 2022 (September 2022)
Publisher : Masyarakat Katalis Indonesia - Indonesian Catalyst Society (MKICS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.9767/bcrec.17.3.15169.542-553

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.
Co-Authors Fiska Dewi Wulandhani