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

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
Elucidation of the Reverse Water-Gas Shift Reaction Mechanism over an Isolated Ru Atom on CeO2(111)
Chen, L.; Filot, I.A.W.; Hensen, E.J.M.
J. Phys. Chem. C, 2023, 127 (41), 20314-20324
Bramble: adaptive common neighbor analysis (CNA) for the recognition of surface topologies in nanoparticles
Filot, I.A.W., van Etten, M.P.C., Trommelen, D.W.J.G., Hensen, E.J.M.
JOSS, 2023, 8 (89), 5710
Effect of reaction atmosphere on catalytic CO oxidation over Cu-based bimetallic nanoclusters on a CeO2 support
Zhang, L.; Pan. J.; Li, M.; Filot, I.A.W.; Hensen, E.J.M.; Wang, H.
Phys. Rev. Appl., 2023, 20, 034051
A Computational Study of Electrochemical CO2 reduction to formic acid on Metal-Doped SnO2
Liu, Z.; Zong, X.; Vlachos, D.G.; Filot, I.A.W.; Hensen, E.J.M.
Chin. J. Catal., 2023, 50, 249-259
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