Catalysis Projects

This set of projects explores catalysis from complementary angles—experimental, theoretical, and computational. Conducted as part of the 6EMAC2 and 6CPT20 courses at TU/e, the work spans from operando IR spectroscopy and catalyst characterization to kinetic modeling and finite volume simulation.

Projects include structure–activity analysis of inverse CeOx/Co catalysts for CO₂ methanation, microkinetic model fitting for methanol synthesis, and numerical modeling of mass transport in catalyst pellets. Together, they demonstrate how molecular-scale insights and modeling approaches contribute to understanding and optimizing heterogeneous catalytic systems.

IR Spectra – CeOx/Co Catalysts for CO₂ Methanation

Inverse CeOx/Co Catalysts for CO₂ Methanation

This project investigates flame-spray synthesized inverse CeOx/Co catalysts for low-temperature CO₂ methanation. Characterization techniques including H₂-TPR, CO chemisorption, XRD, and operando IR spectroscopy were used to analyze structure–activity relationships and determine reaction mechanisms.

Results highlight ceria’s promotional role in cobalt dispersion, oxygen vacancy formation, and formate-mediated methanation. The 20Ce80Co catalyst exhibited the highest activity and CH₄ selectivity, with operando IR revealing a sequential CO₂ → CO → CH₄ pathway.

Error Analysis – Thiele Modulus Sensitivity

Reaction–Diffusion Modeling in Catalyst Pellets

This project involved developing 1D finite volume and finite difference models for steady-state reaction–diffusion processes in porous catalyst pellets. Simulations covered both unimolecular (A → C) and bimolecular (A + B → C) systems under varying diffusion, kinetic, and geometric constraints.

Key findings include grid resolution impacts on convergence, Thiele modulus effects on accuracy, and the transition from reaction-limited to diffusion-limited regimes. Higher-order discretization schemes were tested and benchmarked using analytical solutions for validation.

Residuals Plot – Methanol Synthesis Kinetics

Kinetic Modeling of Methanol Synthesis

This assignment focused on extracting intrinsic kinetic parameters from experimental methanol synthesis data. Power-law fitting methods were applied to evaluate activation energy, rate prefactors, and reaction orders under varying temperature regimes.

Multiple linear regression approaches were benchmarked using residual and sensitivity analyses. The results demonstrated the dominance of hydrogen in the rate expression and validated a stepwise hydrogenation mechanism through microkinetic derivation.