甲醇,通过二氧化碳的氢化产生,是一种重要的中间体化合物,在各种有机化学品的生产中起着至关重要的作用。增强用于将CO2转化为甲醇的含铜催化剂的设计是科学文献中的流行策略,尽管在提高二氧化碳转化效率和甲醇生产选择性方面仍然存在挑战。本研究旨在创建CuZnO-M/rGO(M=Mg,Mn,和Cr)催化剂,使用有效的方法将CO2选择性转化为甲醇。通过优化该系统的运行参数,甲醇生产率和CO2转化效率得到提高。在最优条件下,二氧化碳转化率为23.5%,甲醇选择性90%,和0.47gMeOH的时空产率。gcat-1.h-1用CuZnO-MgO(5)/rGO催化剂获得。这些水平在100小时内保持,证明了催化剂体系的稳定性。这些发现与密度泛函理论(DFT)计算高度一致,揭示了CuZnO-MgO(5)/rGO催化剂对CO2具有-0.35eV的吸附能和有利的反应途径,对甲醇生产具有1.16V的超电势,强调了获得的高转化率和选择性。
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 CO2 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 CO2 to methanol. By optimizing the operational parameters of this system, methanol productivity and CO2 conversion efficiency are enhanced. Under optimal conditions, a CO2 conversion rate of 23.5%, methanol selectivity of 90%, and a space-time yield of 0.47 gMeOH.gcat-1.h-1 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 CO2 and a favorable reaction pathway with the overpotential of 1.16 V towards methanol production emphasizing the high conversion and selectivity obtained.