Heterogeneous catalysis involves processes occurring across multiple length and time scales, making accurate simulation a complex challenge. As part of the ReaxPro H2020 project, Johnson Matthey developed a fully ab initioĀ multiscale modelling workflow for catalytic methane oxidation over palladium oxide in a structured monolith reactor. This approach bridges atomic to reactor scales by integrating density functional theory (DFT), microkinetic modelling, pore-scale diffusion analysis, and reactor-level simulations using tools like GPAW, ASE, and CatalyticFOAM. DFT-derived data informed a detailed reaction mechanism, while porous media properties were reconstructed from FIB-SEM imaging. The kinetic model was coupled with transport equations to simulate reactor behaviour under various conditions. Without experimental parameter fitting, the model showed reasonable agreement with validation data, demonstrating the usefulness of the workflow in addressing the complexity of industrial catalytic processes.
Biography:
Dr. Carlos Fonte holds a PhD in Chemical Engineering from the University of Porto, Portugal, with a specialisation in computational fluid dynamics (CFD) and reaction engineering. He is currently a Senior Modelling Scientist in the Physical and Chemical Modelling group at Johnson Matthey Technology Centre in Sonning Common, UK. In this role, he supports various business sectors across Johnson Matthey by delivering advanced engineering modelling solutions and driving capability development, with a primary focus on heterogeneous catalysis.