Reaction mechanism of methyl nitrite dissociation during co catalytic coupling to dimethyl oxalate: A density functional theory study

A DFT Study on the Catalytic CO Oxidative Coupling to Dimethyl Oxalate on Al-Doped Core–Shell Pd Clusters

“…CO couples with methyl nitrite (CH 3 ONO) to produce DMO (eq ) under atmospheric pressure, and CH 3 ONO is regenerated by recycling NO (eq ), which is a rapid reaction at ambient temperature without any catalysts . The overall reaction is an environmentally benign process of chemical-looping with CH 3 ONO as an efficient reoxidizing agent, − as eq . …”

“…However, CH 3 ONO is easily dissociated into CH 3 O and NO. 71,73 Hence the dissociation of CH 3 ONO is not discussed in following sections, CH 3 O radical molecule initiates the reaction of CO oxidative coupling to form DMO. 36 Two possible pathways leading to DMO via the reaction of CO and CH 3 O are considered and show that 36 However, the intermediate OCCO cannot stably exist in this catalytic reaction system, so this path will not be considered in our study.…”

“…CO oxidative coupling reaction is a catalytic process over Pd-based catalysts. However, CH 3 ONO is easily dissociated into CH 3 O and NO. , Hence the dissociation of CH 3 ONO is not discussed in following sections, CH 3 O radical molecule initiates the reaction of CO oxidative coupling to form DMO . Two possible pathways leading to DMO via the reaction of CO and CH 3 O are considered and show that …”

Recent advances in the routes and catalysts for ethanol synthesis from syngas

“…The formation of the DMO intermediate, via methanol–CO coupling under the promotion of methyl nitrite, mainly includes the following two processes: 322…”

Enhancing the activity of Pd/Zn–Al–O catalysts for esterification of CO to dimethyl oxalate via increasing oxygen defects by tuning the Zn/Al ratio

“…7 Pd-based heterogeneous catalysts have been proved to exhibit high performance for direct esterification of CO to DMO via numerous theoretical and experimental studies. 8,9 In addition, this chemical process has already been developed rapidly for use in industrial applications, which use Pd-based catalysts supported over α-Al 2 O 3 . To date, much work has been devoted to studying the active component Pd, including investigating the effects of the valence state, aggregate state, facet effect, and size effect on the catalytic performance.…”