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Plasma catalysis at the nanoscale: Model development for diffusion of plasma particles in pores and study of the catalytic behaviour at the pore surface.
In this project we will develop a generic model to simulate the diffusion of plasma species in and out of catalyst pores and the catalytic reactions at the pore surface. We will try to gather insight in the underlying processes of plasma catalysis in general and of the plasma catalytic conversion of CO2 and H2 to methanol specifically. We will focus on the conversion on a Cu-catalyst. Using quantum chemical calculations we will determine the properties of adsorption of the most important plasma species and the different reaction mechanisms and reaction rates. In parallel we will develop a Monte Carlo model to examine the diffusion of plasma species inside catalyst pores, as well as their surface reactions, for which I will apply the results arising from the quantum chemical calculations. We will determine the minimum pore diameter needed for the plasma species to be able to penetrate the catalyst pores and undergo chemical reactions, which reaction products and side products are formed and whether these products can diffuse out of the pores to make room for new reactants. The results of this study will provide the necessary information to understand plasma catalytic processes at a fundamental level and are essential to further optimize these promising processes.
Date:1 Oct 2016 → 30 Sep 2017
Keywords:MONTE CARLO SIMULATIONS, PLASMA CATALYSIS, DENSITY FUNCTIONAL THEORY, COMPUTATIONAL CHEMISTRY
Disciplines:Applied mathematics in specific fields, Classical physics, Physics of gases, plasmas and electric discharges, Analytical chemistry, Macromolecular and materials chemistry, Physical chemistry