Simulation of the formation of methanol from CO2 and H2, in electrocatalytic plasma chemical reactor

In order to reduce atmospheric pollution by CO2 (by transport and industrial applications), CO2 can be used as a source, instead of stocking it as a product. The case considered is the reaction between CO2 and H2 producing methanol: The reaction for the formation of methanol: CO2 + 3H2  CH3OH + H2O is strongly exothermique with an activation barrier needed to be surpassed and proceeds at high pressure and temperature with the use of a catalyst. The use of a non-thermal plasma namely a Dielectric Barrier Discharge (DBD) can generate energetic electrons which can initiate, excitation reactions (vibrational, electronic), dissociation, formation of radicals and ionization. Thus the activation of reactants (CO2 and H2) by the plasma can dramatically enhance the conversion of CO2. The aim of this work is to simulate this reaction associating electrical discharges and heterogeneous catalysis. The first step of the simulation in this work presents a 1D model in Matlab (Poisson equation, conservation of electrons and ions), obtaining an average electron and ion density. This electron density is then introduced in a gas phase kinetic model for the vibrational excitation and dissociation of H2/CO2 via electron collisions in the discharge region. The adsorption of radicals, produced in the gas phase, in the catalyst, is simulated using the commercial code COMSOL. The parameters studied in this work are the input power of the electrical discharge and the temperature of the catalyst on the conversion rate of CO2.