Deciphering reaction mechanism network of n-heptane dehydrocyclization over H-ZSM-5 zeolite

He, Guangyuan; Mei, Donghai

doi:10.1016/j.jcat.2024.115623

Journal of Catalysis

2024

DOI: 10.1016/j.jcat.2024.115623

|View full text |Cite

Deciphering reaction mechanism network of n-heptane dehydrocyclization over H-ZSM-5 zeolite

Guangyuan He,

Donghai Mei

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

Publication Types

Select...

Article3

Relationship

Self Cite0

Independent3

Authors

Journals

Cited by 3 publications

References 56 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Revealing the Mechanism of Ketonization of Acetic Acid on HBEA Zeolite via Metadynamics Simulations

Liu,

Zhao,

Liu

et al. 2024

ChemCatChem

View full text Add to dashboard Cite

Ketonization of biomass‐derived carboxylic acids offers a promising approach to remove oxygen and upgrade into valuable chemicals. However, the mechanism on Brønsted acid site (BAS) confined in micropores of zeolite remains elusive, due to the difficulty to observe the reaction intermediates experimentally and to locate the transition state via static density functional theory (DFT) calculations. Herein, ketonization of acetic acid on HBEA at 673 K was studied by metadynamics simulations based on DFT. The first reaction step was the concerted protonation and dehydroxylation of acetic acid, resulting in an electrophilic acylium cation and H2O (ΔG‡ = 1.53 eV). The subsequent likely steps, including C‐C coupling through the nucleophilic attack of acetic acid (path I), ketene (path II), and 1,1‐dihydroxyethene and (path III) toward acylium cation were tracked and compared. The high barriers for formation of more nucleophilic intermediates of ketene and 1,1‐dihydroxyethene made the overall path II and III less favorable than the direct coupling between acetic acid and acylium cation (path I, ΔG‡ = 2.15 eV). These results indicate that acylium cation is a key intermediate, and the C‐C coupling between acetic acid and acylium cation via nucleophilic attach is the most favorable path on BAS confined in zeolite.

show abstract

Revealing the Mechanism of Ketonization of Acetic Acid on HBEA Zeolite via Metadynamics Simulations

Liu,

Zhao,

Liu

et al. 2024

ChemCatChem

View full text Add to dashboard Cite

show abstract

Selective catalytic conversion of model olefin and diolefin compounds of waste plastic pyrolysis oil: Insights for light olefin production and coke minimization

Goshayeshi,

Alexandros Theofanidis,

Abbas-Abadi

et al. 2024

Chemical Engineering Journal

View full text Add to dashboard Cite

The critical role of the active [GaH]²⁺ site in n-heptane dehydrocyclization over Ga/H-ZSM-5 zeolite

He,

Mei

2024

Catal. Sci. Technol.

View full text Add to dashboard Cite

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Deciphering reaction mechanism network of n-heptane dehydrocyclization over H-ZSM-5 zeolite

Cited by 3 publications

References 56 publications

Revealing the Mechanism of Ketonization of Acetic Acid on HBEA Zeolite via Metadynamics Simulations

Revealing the Mechanism of Ketonization of Acetic Acid on HBEA Zeolite via Metadynamics Simulations

Selective catalytic conversion of model olefin and diolefin compounds of waste plastic pyrolysis oil: Insights for light olefin production and coke minimization

The critical role of the active [GaH]²⁺ site in n-heptane dehydrocyclization over Ga/H-ZSM-5 zeolite

Contact Info

Product

Resources

About

Deciphering reaction mechanism network of n-heptane dehydrocyclization over H-ZSM-5 zeolite

Cited by 3 publications

References 56 publications

Revealing the Mechanism of Ketonization of Acetic Acid on HBEA Zeolite via Metadynamics Simulations

Revealing the Mechanism of Ketonization of Acetic Acid on HBEA Zeolite via Metadynamics Simulations

Selective catalytic conversion of model olefin and diolefin compounds of waste plastic pyrolysis oil: Insights for light olefin production and coke minimization

The critical role of the active [GaH]2+ site in n-heptane dehydrocyclization over Ga/H-ZSM-5 zeolite

Contact Info

Product

Resources

About

The critical role of the active [GaH]²⁺ site in n-heptane dehydrocyclization over Ga/H-ZSM-5 zeolite