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, ,

A density functional theory study of the formation of COS from CO and H2S on cesium sulfide
Ren, X.; Filot, I.A.W.; Hensen, E.J.M.
J. Catal., 2024, 438, 115791

Chirality-Induced Magnetic Polarization by Charge Localization in a Chiral Supramolecular Crystal
Verhage, M.; Bampoulis, P.; Preuss, M.D.; Filot, I.A.W.; Joosten, R.R.M.; Friedrich, H.; Meijer, E.W.; Flipse, K.
Adv. Mater., 2024, 36 (41), 2403807

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.
J. Phys. Chem. C, 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

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