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

Multiscale modelling of CO2 hydrogenation of TiO2-supported Ni8 clusters: on the influence of anatase and rutile polymorphs
Chen, L.; Ye, Y.-Y.; Krösschell, R.D.E.; Hensen, E.J.M.; Filot, I.A.W.
Catal. Sci. & Technol., 2024, ,
Transferable, Living Data Sets for Predicting Global Minimum Energy Nanocluster Geometries
Klumpers, B.; Hensen, E.J.M.; Filot, I.A.W.
JCTC, 2024, 20 (15), 6801-6812
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
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