DFT investigations of the reaction mechanism of diethyl carbonate synthesis catalyzed by Cu(I)/β or Pd(II)/β zeolites

- DFT calculation is carried out for diethyl carbonate synthesis on Cu(I)/β and Pd(II)/β. The reaction mechanism contains the oxidation of ethanol and the formation of DEC.
- Different reaction mechanism for the oxidation of ethanol on Cu(I)/β and Pd(II)/β have been confirmed.
- Two different reaction pathways for the formation of DEC on Cu(I)/β and Pd(II)/β have been compared.
- The break and formation of chemical bonds involved in the reaction process were analyzed using natural bond orbital (NBO) analysis.