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Kinetic Modeling of Acrolein Oxidation Over a Promoted Mo−V Oxide Catalyst
Author(s) -
Miller Jacob H.,
Bhan Aditya
Publication year - 2018
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201801029
Subject(s) - acrolein , acrylic acid , chemistry , catalysis , oxide , oxygen , bond cleavage , photochemistry , organic chemistry , copolymer , polymer
A kinetic model describing the synthesis of 17 C 1 −C 7 products observed during oxidation of acrolein at 498 K over a promoted MoVO x catalyst is presented. Routes for C 1 and C 2 species production by C−C scission of acrolein and acrylic acid and C 4+ product generation by C−C bond formation, which involve reactions between either a vinyl or methyl surface species and either acrolein or acrylic acid, are discussed. The model accurately describes transient evolution of acrolein, O 2 , water, and 17 products in 33 independent batch reaction experiments. Forward simulation of the model matches experimental observation of instantaneous 13 C content across byproducts during a co‐feed of 13 C 3 acrylic acid, validating pathway and parameter accuracy. Estimation of surface coverages reveals comparable fractions of lattice oxygen and vacancy sites at all measured P O 2and P C 3 H 4 O . Comparison of model parameters governing production of CO and CO 2 shows that the two combustion products arise primarily from acrolein, with smaller contributions from acrylic acid, while comparison of rate and equilibrium parameters governing production of all other side products reveals that acrolein and acrylic acid play comparable roles in formation of these species.