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

Microkinetics of CO2 hydrogenation to methanol on In2O3-supported Ni-In clusters
Cannizzaro, F.; Klumpers, B.; Filot, I.A.W.; Hensen, E.J.M.
Appl. Catal. B, 2026, 384, 126238

PyQInt: A Teaching-Oriented Hartree–Fock Implementation in Python
Filot, I.A.W.
JOSE, 2025, 8 (94), 286

A hybrid machine learning and DFT-informed microkinetic model for ammonia decomposition on Ru/Al2O3
Sahin, Z.E.; Emmery, D.P.; Cechetto, V.; Pase, L.; Gazzani, M.; Filot, I.A.W.; Gallucci, F.
Chem. Eng. J., 2025, 525 (1), 169993

The Intricacies of Computational Electrochemistry
Govindarajan, N.; Kastlunger, G.; Gauthier, J.; Cheng, J.; Filot, I.A.W.; Hagopian, A.; Hansen, H.; Huang, J.; Kowalski, P.; Liu, J.; Lombardi, J.; Maraschin, M.; Peterson, A.; Pillai, H.; Prats, H.; Price, C. J.; van Roij, R.; Rossmeisl, J.; Seemakurthi, R. R.; Shin, S.-J.; Smith, A.; Zhu, J.-X.; Doblhoff-Dier, K.
ACS Energy Lett., 2025, 10 (9), 4277–4288

A Combined Density Functional Theory and Microkinetics Simulation Study of Electrochemical CO2 Reduction on Ceria-Supported Bismuth
Liu, Z.; Klumpers, B.; Filot, I.A.W.; Hensen, E.J.M.
ACS Catal., 2025, 15 (14), 12527−12540

The nature of K promotion of χ-Fe5C2 for high chain-growth probability in the Fischer–Tropsch reaction
Ren, X.; Men, Z.; Wang, P.; Filot, I.A.W.; Hensen, E.J.M.
Appl. Catal. B, 2025, 374, 125403

View all publications