Exploring carbon-based Cu-ZnO catalyst and substitutes for enhanced selective methanol production from CO: An integrated experimental and computational study.

Methanol, produced through the hydrogenation of carbon dioxide, is an essential intermediate compound that plays a crucial function in the production of various organic chemicals. Enhancing the design of copper-containing catalysts for the transformation of CO to methanol is a popular strategy in scientific literature, although challenges persist in advancing the efficiency of carbon dioxide transformation and the selectivity of methanol production. This research aims at creating CuZnO-M/rGO (M = Mg, Mn, and Cr) catalysts using an efficient method for selectively converting CO to methanol. By optimizing the operational parameters of this system, methanol productivity and CO conversion efficiency are enhanced. Under optimal conditions, a CO conversion rate of 23.5%, methanol selectivity of 90%, and a space-time yield of 0.47 g.g.h were achieved with the CuZnO-MgO (5)/rGO catalyst. These levels were maintained over a 100-h period, demonstrating the stability of the catalyst system. These findings are highly consistent with the density functional theory (DFT) calculations, revealing that the CuZnO-MgO (5)/rGO catalyst possesses a -0.35 eV adsorption energy for CO and a favorable reaction pathway with the overpotential of 1.16 V towards methanol production emphasizing the high conversion and selectivity obtained.