(560ex) Kinetic Monte Carlo Study on Multi-Facet Copper Catalytic Surface for Efficient Methanol Synthesis

In the research field of C1 gas chemistry, there have been many studies on the production of more valuable materials such as methanol, ethanol, and acetic acid which are less dependent on crude oil price fluctuations. Methanol is an important compound among the products of C1 gas conversion. Methanol is generally produced over Cu/ZnO catalyst. However, it is controversial that which surface is mainly activated among the Cu (111), Cu (110), Cu (100) or Cu (211) during the reaction process. In this study, we’ve designed the catalytic surface where methanol synthesis reaction takes place to capture the phenomena more naturally. The catalytic surface consists of a combination of several configurations of surface rather than a single configuration. The kinetic Monte Carlo (kMC) simulation using rate constants on each surface of the catalyst was performed to validate the tendency of adsorption, desorption, and surface reaction with experimental data and to propose which surface the main active surface is. As a result of this study, a well-designed morphology of surface structure will be suggested and it will shed light on manufacturing more effective Cu/ZnO catalysts structure.

Reference

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