Mechanistic Kinetic Modeling of the Selective Methanol Oxidation Based on Christiansen Mathematics

ABSTRACT Green oxygenates are of importance as future sustainable building blocks or platform chemicals. It is possible to synthesize the oxygenates dimethoxymethane, dimethyl ether, and methyl formate simultaneously at a single‐VO x catalyst via selective methanol oxidation (SMO) in one reactive process step. The reaction is characterized as a valorization of green methanol only with O 2 at ambient pressure and low temperatures, in contrast to conventional production processes. In order to conduct model‐based reactor and process optimization, a mechanistic kinetic approach is desirable, providing a higher validity and transferability. A new detailed catalytic network and coupled catalytic cycles for the heterogeneously catalyzed methanol oxidation, considering different redox and acid sites, are presented. On the basis of Christiansen's mathematics, the kinetics of several different subnetworks were successfully modeled mechanistically.