Research Explorer

Project

First principles supported operando catalyst characterization for deep catalysis understanding
Code
01D08522
Duration
01 October 2022 → 30 September 2026
Funding
Regional and community funding: Special Research Fund
Research disciplines
  • Engineering and technology
    • Heterogeneous catalysis
    • Chemical kinetics and thermodynamics
    • Modelling, simulation and optimisation
    • Sustainable and environmental engineering not elsewhere classified
Keywords
Operando measurements First principle techniques Sustainable chemistry
 
Project description
 

Operando characterization techniques (DRIFTS, XAS) allow to characterize the catalyst during reaction conditions, but the interpretation of the spectra is often difficult. Therefore, this proposal aims to improve the interpretation of operando spectra by systematically coupling it to first principles simulations and kinetic models. The developed methodology will be applied to 3 interesting reactions in the context of sustainable chemistry.