Molecular insight into catalysis

Computational Heterogeneous Catalysis for sustainable chemical conversion.

Computational chemistry helps rationalize, understand, and unravel heterogeneous catalysis by connecting atomistic structure, active sites, reaction mechanisms, and kinetic models across scales.

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Multiscale and data-driven modelling

Link atoms, sites, particles, and reactors.

DFT energetics, microkinetic models, reactor simulations, descriptors, and machine-learning potentials make it possible to follow catalytic behavior across length and time scales. Interpretable modelling identifies which elementary steps, coverages, and environments control performance.

Active sites and metal-support interactions

Unravel where catalysis actually happens.

Steps, corners, terraces, single atoms, oxide defects, and support interfaces create distinct reaction environments. Supported metals, ceria, perovskites, and reducible oxides reveal how charge transfer, oxygen vacancies, and interfacial sites tune activity and stability.

Structure sensitivity

Explain why the same chemistry changes from site to site.

Nanoparticle size, shape, facets, coordination, coverage, and adsorbate interactions alter reaction energies and barriers. These effects connect atomistic structure to observed selectivity and rate trends in CO and CO₂ hydrogenation, Fischer-Tropsch synthesis, and related carbon chemistry.

Kinetics and mechanism

Turn elementary steps into mechanistic understanding.

Microkinetic models built from first-principles thermodynamics and kinetics test competing pathways, identify rate-controlling steps, and interpret transient and steady-state behavior. Mechanism becomes a quantitative explanation, not just a proposed sequence of reactions.

Publication highlights

Selected publication highlights

Selected paper

Transferable, Living Data Sets for Predicting Global Minimum Energy Nanocluster Geometries. details Klumpers, B.; Hensen, E.J.M.; Filot, I.A.W. JCTC 2024, 20 (15), 6801-6812.

Selected paper

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

Selected paper

Unravelling the Role of Metal-Support Interactions on the Structure Sensitivity of Fischer-Tropsch Synthesis. details van Etten, M.P.C.; de Laat, M.E.; Hensen, E.J.M.; Filot, I.A.W. J. Phys. Chem. C 2023, 127 (31), 15148–15156.

Selected paper

Enumerating active sites on metal nanoparticles: Understanding the size dependence of cobalt particles for CO dissociation. details van Etten, M.P.C.; Zijlstra, B.; Hensen, E.J.M.; Filot, I.A.W. ACS Catal. 2021, 11 (14), 8484-8492.

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Recent output

Latest publications

Published March 12, 2026

Neural-network analysis of CO adlayer structures and lateral interactions on transition metal surfaces. details Klumpers, B.; Hensen, E.J.M; Filot, I.A.W. AI for Science 2026, 2 (2), 025001.

Published March 2, 2026

Correlating Vibrational Spectra to C1 Surface Species on Nickel-Based Hydrogenation Catalysts Using Density Functional Theory. details Sterk, E.B.; Kappé, B.T.; Monai, M.; Louwen, J.N.; Vogt, E.T.C.; Filot, I.A.W.; Weckhuysen B.M. Chem. Eur. J. 2026, 4 (4), e202500338.

Published November 23, 2025

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

Published December 19, 2025

Catalytic In Situ Acetalization Strategy for High-Yield Synthesis of C4- and C2-Carbohydrate Derivatives from Glucose. details Osuga, R.; Bhat, N. S.; Shi, Q.; Shibayama, N.; Yabushita, M.; Suganuma, S.; Taniguchi, H.; Tada, M.; Kato, H.; Zhang, L.; Filot, I.A.W.; Hensen, E. J. M.; Nakajima, K. ACS Catal. 2025, 16 (2), 1675-1683.

Published December 10, 2025

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

Published October 21, 2025

A hybrid machine learning and DFT-informed microkinetic model for ammonia decomposition on Ru/Al2O3. details 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.

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Networks and programmes

Computational Heterogeneous Catalysis for sustainable chemical conversion.

Link atoms, sites, particles, and reactors.

Unravel where catalysis actually happens.

Explain why the same chemistry changes from site to site.

Turn elementary steps into mechanistic understanding.

Selected publication highlights

Latest publications

Projects, Consortia & Collaborations

Inorganic Materials & Catalysis

Computational and Theoretical Chemistry Division (KNCV-CTC)

International Conference on Theoretical Aspects of Catalysis

Groenvermogen NL

Multiscale Catalytic Energy Conversion

Han-sur-Lesse Winterschool