Abstract
There is a growing interest into strategies to convert CO2 into high-value chemicals. An interesting route is hydrogenation to CH3OH, which is a valuable fuel and chemical intermediate. However, by heterogeneous catalysis, the CO2 conversion and the corresponding CH3OH selectivity are limited by thermodynamics. A possible solution is combining catalysis with non-thermal plasma, which offers a unique way to enable kinetically limited processes, while maintaining thermodynamically favourable temperatures. In my project, I will computationally study the plasma-catalytic conversion of CO2 to CH3OH to gain a better understanding of the underlying mechanisms. Indeed, the knowledge of the mechanisms governing plasma catalysis is quite limited. I will start by developing a 0D chemical kinetics model for a CO2/H2 plasma. Subsequently, I will develop a microkinetic surface model to simulate the reactions occurring at the catalyst surface. In the following step I will couple these models to gain insight in how the catalyst reactions affect the gas phase composition and vice versa. I will also investigate the effect of different catalyst materials and of ZnO promotion. These models will be validated with experiments and improved when they do not produce adequate results. The ultimate goal is to optimize the plasma and catalyst conditions for the plasma-catalytic hydrogenation of CO2 to CH3OH.
Researcher(s)
Research team(s)
Project website
Project type(s)