Closing the carbon cycle: multi-scale modelling and materials optimisation for super-dry reforming of methane

01 November 2022 → 31 October 2024
Research Foundation - Flanders (FWO)
Research disciplines
  • Engineering and technology
    • Heterogeneous catalysis
    • Chemical kinetics and thermodynamics
    • Modelling, simulation and optimisation
Ab initio calculations for in silico screening Experimental validation & nanomaterial exploration Multi-scale modelling
Project description

Dealing with climate change is one of the greatest challenges of the 21st century. Closing the industrial carbon cycle will prove crucial in achieving the ambitious climate goals the European Union has set for itself in the Green Deal. Conventional dry reforming of methane has gained much attention recently, as it applies CO2 as a carbon source, and provides the opportunity of utilising biogas with a significant amount of CO2. Super-dry reforming of methane is a strongly intensified CO2 conversion process as it converts, making use of nanomaterials, up to 3 CO2 molecules per molecule of CH4 (compared to 1 in conventional dry reforming) into a pure CO stream that can be directly implemented in the blast furnace of a steel mill. A modelling-based approach to the optimisation of nanomaterials formulation for the super-dry reforming process will be developed. The aim of this approach is to enable performance estimation based on readily measurable material properties and, inversely, estimate the desired set of material properties for reaching optimal process performance. A large array of techniques will be explored for the experimental validation of the DFT calculations performed in the study. A multi-scale reactor model has been developed and will be validated with experiments on a super-dry reforming bench-scale setup, incorporating the calculated thermodynamics and kinetics of the nanomaterials. This model can be used for optimisation and scale-up of the process.