Heterogeneous catalysis plays a central role in modern chemical industry, where solid surfaces accelerate chemical reactions that would otherwise be too slow to be practical. An important example is the catalytic hydrogenation of carbon monoxide and carbon dioxide to methanol, a key bulk chemical and an increasingly important energy carrier. Copper-based catalysts are widely used for this process, yet the connection between atomic-scale surface chemistry and macroscopic reactor performance remains highly non-trivial.
At the microscopic level, catalytic reactions proceed through a network of elementary surface steps: adsorption of reactants, surface reactions between adsorbed intermediates, and desorption of products. Each of these steps is characterized by an energy barrier and a reaction rate. Rather than focusing on a single "rate-determining step", microkinetic modelling treats the full reaction network self-consistently, solving rate equations for all surface species simultaneously. This makes it possible to predict coverages, reaction rates, and selectivities directly from mechanistic input.
In the case of CO hydrogenation to methanol on copper surfaces, multiple competing pathways have been proposed, involving intermediates such as formyl (HCO*), formaldehyde (H₂CO*), methoxy (CH₃O*), and others. The overall catalytic performance emerges from the interplay between adsorption strengths, activation barriers, and reaction conditions such as temperature and pressure. Microkinetic modelling provides a systematic framework to explore how these factors shape observable behavior.
This project therefore combines surface chemistry, reaction kinetics, and numerical modelling. By constructing and analyzing a microkinetic model, you will connect atomistic reaction mechanisms with macroscopic catalytic rates and develop insight into how molecular-level parameters control catalytic performance.
A report describing the reaction mechanism and the structure of the microkinetic model, including implementation details and numerical results. The report should present predicted reaction rates, surface coverages, and their dependence on reaction conditions. It should also include a discussion of which steps or parameters most strongly influence methanol formation and the limitations of the model assumptions.