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Kinetics and modeling of the thermal reaction of propene at 800 K. Part II. Propene in the presence of hydrogen
Author(s) -
Barbé P.,
Martin R.,
Perrin D.,
Scacchi G.
Publication year - 1996
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/(sici)1097-4601(1996)28:11<849::aid-kin6>3.0.co;2-n
Subject(s) - propene , chemistry , allene , propane , torr , kinetics , reaction rate constant , hydrogen , elementary reaction , photochemistry , selectivity , reaction rate , thermal , computational chemistry , organic chemistry , thermodynamics , catalysis , physics , quantum mechanics
It is shown that, at low extent of reaction, molecular hydrogen (30–260 torr) improves the selectivity of the thermal reaction of propene (30–200 torr), around 800 K, by increasing the rates of production of methane, ethene, and propane whereas it has no effect on those of allene and 4‐methylpent‐1‐ene, and reduces those of buta‐1,3‐diene and 2‐ or 3‐methylcyclopentenes. A kinetic scheme and a modeling of the reaction are proposed to account for the experimental results. The molecular mechanism of production of allene and of 4‐methylpent‐1‐ene are confirmed. Many rate constants of elementary steps are evaluated and shown to broadly agree with literature data. © 1996 John Wiley & Sons, Inc.