Research

Our research is focused on the development and application of computational models to describe nanomaterial-based catalysis. We specifically target unravelling structure-performance relationships for heterogeneous catalysts relevant to a sustainable future.

We are part of the Inorganic Materials and Catalysis group at Eindhoven University of Technology.

Latest publications

Transferable, Living Data Sets for Predicting Global Minimum Energy Nanocluster Geometries
Klumpers, B.; Hensen, E.J.M.; Filot, I.A.W.
JCTC, 2024, 0 (0), 0

Unravelling CO Activation on Flat and Stepped Co Surfaces: A Molecular Orbital Analysis
Krösschell, R.D.E.; Hensen, E.J.M.; Filot, I.A.W.
JPCC, 2024, 128 (22), 8947-8960

A combined density functional theory and microkinetics simulations study of electrochemical CO2 reduction on Cu8/SnO2(110): The crucial role of hydrogen coverage
Liu, Z.; Krösschell, R.D.E.; Filot, I.A.W.; Hensen, E.J.M.
Electrochimica Acta., 2024, 493, 144409

Descriptor for C2N-Supported Single-Cluster Catalysts in Bifunctional Oxygen Evolution and Reduction Reactions
Pan, J.; Li, M.; Filot, I.A.W.; Wang, H.; Hensen, E.J.M.; Zhang, L.
J. Phys. Lett., 2024, 15 (7), 2066-2074

Computational study of CO2 methanation on Ru/CeO2 model surfaces: On the impact of Ru doping in CeO2
Chen, L.; Filot, I.A.W.; Hensen, E.J.M.
ACS Catal., 2023, 13 (23), 15230-15247

Direct coupling of microkinetic and reactor models using neural networks
Klumpers. B.; Luijten, T.; Gerritse, S.; Hensen, E.J.M.; Filot, I.A.W.
Chem. Eng. J., 2023, 475, 145538

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