Production of Dimethyl Carbonate Using a Zirconium–Praseodymium-Based Catalyst from Methanol and Propylene Carbonate: An Experimental and DFT Study

In the presence of specific catalysts made using the coprecipitation approach, methanol and propylene carbonate (PC) react to yield dimethyl carbonate (DMC) as well as propylene glycol (PG) through the transesterification process. The catalytic activity of mixed zirconium and praseodymium oxides (Zr1–x Pr x O2, x = 0.01–0.05), synthesized by coprecipitation, was investigated in this work towards the formation of DMC and PG. The process involves the transesterification of methanol and propylene carbonate to occur in a batch reactor. Numerous methods, including X-ray diffraction (XRD), scanning electron microscopy (SEM), Fourier transform infrared (FTIR) spectroscopy, and CO2-TPD have been used to characterize the catalysts. The goal of the study is to ascertain how the combination of praseodymium and zirconium affects the yield and selectivity of DMC. DFT calculations have been performed for the catalytic system. Becke’s hybrid three-parameter non-local exchange functional (B3), the Lee–Yang–Parr (LYP) correlation functional (B3LYP), and the SDD basis set were all used to optimize the geometries. Zr0.96Pr0.04O2 was found to have the best PC conversion (95.9%), while its yield and selectivity were 52.5% and 54.7%, respectively, at 165 °C, methanol/PC ratio = 6.5, and time of 3 h.