(247ag) Insight into the Formation Mechanism of Dimethyl Oxalate By Using the DFT Method

The oxidative coupling reaction of CO and methyl nitride (MN) to dimethyl oxalate (DMO) is an important process for synthesizing ethylene glycol (EG). Palladium (Pd) catalyst is the most effective catalyst for the process. However, using the expensive Pd will lead to the increase in the cost of EG production, thus supported catalysts with ultra-low Pd loading or Pd-free catalysts are needed. Lack in understanding the formation mechanism of DMO and the catalytic mechanism of Pd in the process has significantly hindered the effort. To overcome the challenge, we have employed the density functional theory (DFT) method to study the formation mechanism of DMO at the molecular-electronic level, including the adsorption of every reactant, intermediate and product, MN dissociation, the oxidative coupling of CO, and the formation of final product - DMO. 

This work was supported on the National Younger Natural Science Foundation of China (Grant No. 21103120), Program for the Top Young Academic Leaders of Higher Learning Institutions of Shanxi and Wyoming Engineering Initiative in the U.S.