Computational Catalysis & Operando Modeling

Computational catalysis and operando modeling theme in our group connects catalytic theory with atomistic simulation and the real conditions under which catalysts work. We develop condition-dependent models that describe how catalyst speciation, reactivity landscape, and mechanism evolve in response to the reaction environment, and how this governs performance, selectivity, and durability. By combining quantum chemistry, automated structure sampling, microkinetic modeling, computational and operando spectroscopy, we strive to obtain a more realistic representations of catalytic systems beyond static textbook structures. This approach has delivered new insight into dynamic zeolite active sites, environmental effects in homogeneous catalysis, and the broader role of structural complexity in catalyst design.