A multiscale simulation on the formation mechanism of crotonaldehyde and the influence of operating parameters on the process during the production of vinyl acetate from acetylene

Abstract

The reaction mechanism of the by-product crotonaldehyde in the production of vinyl acetate from acetylene was explored by density functional theory (DFT). It is revealed that aldol condensation via acetaldehyde...

Synthesis of Vinyl Acetate Monomer Over PdCu Alloys: The Role of Surface Oxygenation in the Reaction Path

“…[11][12][13][14][15] In the past, an hylene, and acetic acid, in an oxidative medium and in the presence of CO 2 . [16,17] Ethylene acetoxidation is a catalytic reaction that produces VAM through the reaction of C 2 H 4 and CH 3 COOH at low O 2 coverage over Pd surfaces in the gas phase, as described by Equation ( 1)…”

“…[ 11–15 ] In the past, an hylene, and acetic acid, in an oxidative medium and in the presence of CO 2 . [ 16,17 ] Ethylene acetoxidation is a catalytic reaction that produces VAM through the reaction of C 2 H 4 and CH 3 COOH at low O 2 coverage over Pd surfaces in the gas phase, as described by Equation (1) $$$$\begin{eqnarray} {\rm{C}}{{\rm{H}}_{\rm{2}}}{\rm{ = C}}{{\rm{H}}_{\rm{2}}}{\rm{ + C}}{{\rm{H}}_{\rm{3}}}{\rm{COOH + 0}}{\rm{.5}}{{\rm{O}}_2} \to {\rm{C}}{{\rm{H}}_{\rm{3}}}{\rm{COOCH = C}}{{\rm{H}}_{\rm{2}}}{\rm{ + }}{{\rm{H}}_{\rm{2}}}{\rm{O}}\nonumber\hspace*{-10pt}\\ \end{eqnarray}$$$$…”