DEPENDENCE OF CO2 HYDROGENATION PROCESS TO FORMATE COMPOUND ON COPPER CATALYST SURFACE WITH AND WITHOUT ZINC ATOM IMPURITY

• Main Author: Ode Nur Fitriah Rajaelo, Wa
• Format: Theses
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/79785
• Institution: Institut Teknologi Bandung

The process of converting CO2 gas into useful compounds is a promising effort to reduce the impact of global warming. On an industrial scale, CO2 can be converted to methanol through a hydrogenation process on a copper catalyst. In the last two decades, many experimental and computational studies have been conducted to determine the reaction mechanism of methanol formation through CO2 hydrogenation. The methanol formation process is composed of several intermediate reactions, of which formate (HCOO) is one of the intermediate products. In this scientific work, the author presents a discussion of the effect of copper catalyst surfaces with and without Zn atomic metal impurities on the CO2 hydrogenation process to HCOO. Based on the results of calculations performed on Cu(100), the activation energy generated for the CO2 hydrogenation process tends to be lower than on Cu(111) with a difference of 0.23 eV. We also analyzed the effect of Cu(100) surface reconstruction on the activation energy value of CO2 hydrogenation. CO2 hydrogenation process on Cu(100) with line shifting defects requires activation energy similar to Cu(111). This is quite different from the case of hydrogenation on Cu(100) with line missing defects. In addition, we also analyzed the effect of Zn and ZnO as active phases in the CO2 hydrogenation process. We found that ZnO clusters are more reactive than Zn.