Volume 238, 2022

Mechanism, thermochemistry, and kinetics of the reversible reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5

Abstract

High-level coupled cluster theory, in conjunction with Active Thermochemical Tables (ATcT) and E,J-resolved master equation calculations, was used in a study of the title reactions, which play an important role in the combustion of hydrocarbons. In the set of radical/radical reactions leading to soot formation in flames, the addition of H-atoms to alkenes is likely a common reaction, triggering the isomerization of complex hydrocarbons to aromatics. The heats of formation of C2H3, C2H4, and C2H5 are established to be 301.26 ± 0.30 at 0 K (297.22 ± 0.30 at 298 K), 60.89 ± 0.11 (52.38 ± 0.11), and 131.38 ± 0.22 (120.63 ± 0.22) kJ mol−1, respectively. The calculated rate constants from first principles agree well with experiments where they are available. Under conditions typical of high temperature combustion – where experimental work is very challenging with a consequent dearth of accurate data – we provide high-level theoretical results for kinetic modeling.

Graphical abstract: Mechanism, thermochemistry, and kinetics of the reversible reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
25 ธ.ค. 2564
Accepted
14 มี.ค. 2565
First published
14 มี.ค. 2565

Faraday Discuss., 2022,238, 405-430

Author version available

Mechanism, thermochemistry, and kinetics of the reversible reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5

T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison and J. F. Stanton, Faraday Discuss., 2022, 238, 405 DOI: 10.1039/D1FD00124H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements