Mechanism, thermochemistry, and kinetics of the reversible reactions: C2H3 + H2 â C2H4 + H â C2H5.
Faraday Discuss
; 238(0): 405-430, 2022 Oct 21.
Article
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| MEDLINE
| ID: mdl-35786720
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.
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Colección:
01-internacional
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MEDLINE
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En
Revista:
Faraday Discuss
Asunto de la revista:
QUIMICA
Año:
2022
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Article
País de afiliación:
Estados Unidos