Direct gas-phase epoxidation of propylene to propylene oxide through radical reactions: A theoretical study

Date

2010-03-05

Author

Kizilkaya, Ali Can
Fellah, Mehmet Ferdi
Önal, Işık

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The gas-phase radical chain reactions which utilize O-2 as the oxidant to produce propylene oxide (PO) are investigated through theoretical calculations. The transition states and energy profiles were obtained for each path. The rate constants were also calculated. The energetics for the competing pathways indicate that PO can be formed selectively due to its relatively low activation barrier (9.3 kcal/mol) which is in a good agreement with the experimental value (11 kcal/mol) of gas-phase propylene epoxidation. The formation of the acrolein and combustion products have relatively high activation barriers and are not favored. These results also support the recent experimental findings.

Subject Keywords

Molecular-oxygen, Oxidation, Ethylene, Catalysts, Adsorption, Mechanism, Silica

URI

https://hdl.handle.net/11511/32077

Journal

CHEMICAL PHYSICS LETTERS

DOI

https://doi.org/10.1016/j.cplett.2010.01.036

Collections

Graduate School of Natural and Applied Sciences, Article

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Citation Formats

A. C. Kizilkaya, M. F. Fellah, and I. Önal, “Direct gas-phase epoxidation of propylene to propylene oxide through radical reactions: A theoretical study,” CHEMICAL PHYSICS LETTERS, pp. 183–189, 2010, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/32077.