Plasma catalysis at the nanoscale: A generic Monte Carlo model for the investigation of the diffusion and the chemical reactions of plasma species at porous catalysts.

In this project we will develop a generic model to simulate the diffusion of plasma species in and out of the pores of a catalyst and the catalytic reactions at the pore surface. In this way we will try to gather insight in the underlying processes in plasma catalysis in general and in the plasma catalytic conversion of CO2 and H2 to methanol specifically. In this project, 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 at the surface. 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 we will make use of the results provided by the quantum chemical calculations. This model will allow us to investigate the role of plasma species in the methanol synthesis, the influence of the pore size and the pore shape on the total yield, 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 for understanding plasma catalytic processes at a fundamental level and are essential to further optimise these promising processes.

Keywords:MONTE CARLO SIMULATIONS, COMPUTER SIMULATIONS, PLASMA CATALYSIS, DENSITY FUNCTIONAL THEORY

Disciplines:Applied mathematics in specific fields, Classical physics, Physics of gases, plasmas and electric discharges, Analytical chemistry, Macromolecular and materials chemistry, Physical chemistry