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Personal profile


"It's fascinating to be able to take a peek at chemical phenomena at the mesoscale. Thanks to novel computational models and sheer computational power we are for the first time able to do so."

Research profile

Ivo Filot is a theoretical chemist. His research involves developing new computational techniques in multiscale modeling of catalytic reactions, in particular for the elucidation of the complex Fischer-Tropsch reaction mechanism, employing density functional theory and microkinetic modeling. His areas of expertise are:

  • Theoretical chemistry: Quantum mechanics, ab-initio electronic structure calculations
  • Computational catalysis: Force-field modeling, molecular dynamics.
  • Statistical Thermodynamics: Microkinetic modeling, reaction pathway analysis, ab-initio thermodynamics.
  • Computer science: Object-oriented programming, cross-platform software development, mathematical routines


Academic background

Ivo Filot studied Chemical Engineering and Chemistry at Eindhoven University of Technology (TU/e) where he received his Master's degree (cum laude) in 2009. He continued with PhD research under the supervision of Prof. Emiel Hensen and Prof. Rutger van Santen, which he finished in 2015 with his thesis 'Quantum Chemistry and Microkinetics of the Fischer-Tropsch Reaction'. After a short stint as postdoctoral researcher he became an assistant professor at TU/e in 2015. In 2016 Filot was a Visiting Professor at Pennsylvania State University with the Adri van Duin research group. From 2011-2016 Filot was Managing Director at the Zuidstijl company, specializing in (cloud) software maintenance and development.

Affiliated with

  • Netherlands Center for Multiscale Catalytic Energy Conversion (MCEC)
  • Institute of Complex Molecular Systems (ICMS)
  • Center for Computational Energy Research (CCER)

Partners in (semi-)industry

  • SCM
  • Shell

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Research Output

  • 1411 Citations
  • 52 Article
  • 1 Book
  • 1 Chapter
  • 1 Phd Thesis 1 (Research TU/e / Graduation TU/e)

The optimally performing Fischer-Tropsch catalyst

Filot, I. A. W., van Santen, R. A. & Hensen, E. J. M., 1 Nov 2014, In : Angewandte Chemie - International Edition. 53, 47, p. 12746-12750 5 p.

Research output: Contribution to journalArticleAcademicpeer-review

  • 7 Downloads (Pure)

    First-principles-based microkinetics simulations of synthesis gas conversion on a stepped rhodium surface

    Filot, I. A. W., Broos, R. J. P., van Rijn, J. P. M., van Heugten, G. J. H. A., Santen, van, R. A. & Hensen, E. J. M., 2015, In : ACS Catalysis. 5, 9, p. 5453-5467 15 p.

    Research output: Contribution to journalArticleAcademicpeer-review

    Open Access
  • 51 Citations (Scopus)
    100 Downloads (Pure)

    Mechanism of cobalt-catalyzed CO hydrogenation: 2. Fischer-Tropsch synthesis

    Chen, W., Filot, I. A. W., Pestman, R. & Hensen, E. J. M., 1 Dec 2017, In : ACS Catalysis. 7, 12, p. 8061-8071 11 p.

    Research output: Contribution to journalArticleAcademicpeer-review

    Open Access
  • 26 Citations (Scopus)
    118 Downloads (Pure)

    A quantum-chemical study of the CO dissociation mechanism on low-index Miller planes of ϴ-Fe 3 C

    Broos, R. J. P., Klumpers, B., Zijlstra, B., Filot, I. A. W. & Hensen, E. J. M., 15 Feb 2020, In : Catalysis Today. 342, p. 152-160 9 p.

    Research output: Contribution to journalArticleAcademicpeer-review

    Open Access
  • 1 Citation (Scopus)
    14 Downloads (Pure)

    A theoretical study of the reverse water-gas shift reaction on Ni(111) and Ni(311) surfaces

    Zhang, M., Zijlstra, B., Filot, I., Li, F., Wang, H., Li, J. & Hensen, E., 1 Mar 2020, In : Canadian Journal of Chemical Engineering. 98, 3, p. 740-748 9 p.

    Research output: Contribution to journalArticleAcademicpeer-review

    Open Access
  • 1 Citation (Scopus)
    15 Downloads (Pure)


    NWO Veni Award : Mesoscale simulations in catalysis

    I.A.W. Filot (Recipient), 2017

    Prize: NWOVeniScientific

  • Courses

    Capita selecta

    1/09/16 → …


    Engineering Design

    1/09/14 → …


    Inorganic chemistry

    1/09/13 → …


    Student theses

    A quantummechanical analysis of the carbide Fischer-Tropsch mechanism on Rh(211)

    Author: van Heugten, G., 31 Aug 2013

    Supervisor: Filot, I. (Supervisor 1), Hensen, E. (Supervisor 2), Peters, E. (Supervisor 2) & Ligthart, D. (Supervisor 2)

    Student thesis: Master

    Caesium and chlorine promotion in the silver particle size dependency and of the ethylene epoxidation

    Author: Hermans, E., 31 Jan 2018

    Supervisor: van Hoof, A. (Supervisor 1), Hensen, E. (Supervisor 2), Friedrich, H. (Supervisor 2) & Filot, I. (Supervisor 2)

    Student thesis: Master


    Dynamic modelling and experimental validation of membrane assisted gas switch reforming process

    Author: Pouw, S., 30 Aug 2017

    Supervisor: van Sint Annaland, M. (Supervisor 1), Roghair, I. (Supervisor 2), Wassie, S. (Supervisor 2) & Filot, I. (Supervisor 2)

    Student thesis: Master


    Elucidation of the formation of ethanol during Fischer-Tropsch synthesis on stepped rhodium

    Author: van Rijn, J., 31 Aug 2013

    Supervisor: Filot, I. (Supervisor 1), Hensen, E. (Supervisor 2), Nijhuis, T. (Supervisor 2) & van Santen, R. (Supervisor 2)

    Student thesis: Master

    Modeling electrochemistry, diffusion and surface kinetics of CO2 reduction on copper

    Author: van Noort, E., 27 Feb 2019

    Supervisor: Zijlstra, B. (Supervisor 1), Hensen, E. (Supervisor 1), Filot, I. (Supervisor 2) & Roghair, I. (Supervisor 2)

    Student thesis: Master