Project: First principles supported operando catalyst characterization for deep catalysis understanding

2022-10-01 – 2026-09-30

Abstract

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.