Projects and Openings

Research projects and openings in modelling and catalysis.

Explore interesting and enriching BSc and MSc final projects, as well as Capita Selecta projects, in modelling, catalysis, and computational chemistry. The topics shown here are available starting points, and related project ideas are welcome.

Overview

Find the right project track.

Browse the available student projects, application steps, and PhD or postdoctoral information. Open a project detail page for the scientific context, expected outcomes, and required background. This list is not exhaustive: we regularly shape additional topics around ongoing research and student interests. Students from TU/e and from other universities, both within and outside Europe, are warmly welcome. When a project catches your interest, or when you have a related idea of your own, see how to apply for what to send and how to start the conversation.

Student projects PhD and Postdocs How to apply
Student projects

Available project topics

MSc projects can be shaped toward process-oriented, catalytic, molecular, or materials-focused questions depending on your background and interests.

Choose a project type

Colored badges indicate which project tracks can fit a topic.

All MFP projects are suitable for both MSc tracks: Molecular Systems and Materials Chemistry (MSMC) and Chemical and Process Technology (CPT).

Showing all project topics.
01 MFP
Fischer-Tropsch Surface science Coverage effects Microkinetics

Coverage effects and lateral interactions in Fischer–Tropsch synthesis on Co surfaces

Investigate how lateral adsorbate–adsorbate interactions at elevated surface coverage influence energetics, kinetics, and product formation in Fischer-Tropsch synthesis on cobalt.

  • Move beyond dilute-coverage assumptions toward realistic crowded catalyst surfaces.
  • Compare idealized and interaction-aware kinetic models under industrial conditions.
  • Relate lateral interactions to activity, selectivity, and apparent activation energies.
Read project
02 BFP CS MFP
Fischer-Tropsch Surface science Chemical bonding DFT

Geometric effects of cobalt B5 sites on CO activation

Investigate how the geometry of cobalt B5 sites influences CO adsorption, bond activation, and dissociation barriers in Fischer-Tropsch catalysis.

  • Construct and analyze stepped cobalt surface models containing B5 sites.
  • Systematically modify B5 geometries through controlled lattice distortions.
  • Correlate geometric descriptors with CO adsorption and dissociation barriers.
Read project
03 MFP
Machine learning potentials MACE Nanoparticles Atomistic modelling

Machine-learned modelling of supported cobalt nanoparticles under Fischer-Tropsch conditions

Use a MACE machine-learned force field to explore the structure and phase transformations of cobalt nanoparticles supported on a refractory oxide under oxidative and carburizing environments relevant to renewable Fischer–Tropsch synthesis.

  • Use machine-learned force fields to probe catalyst structures beyond small DFT models.
  • Study how oxidative and carburizing environments reshape supported cobalt particles.
  • Produce interpretable structural descriptors for realistic nanoparticle transformations.
Read project
04 BFP CS MFP
Microkinetics Catalysis Reaction networks Python

Microkinetic modelling of CO hydrogenation to methanol on a Cu surface

Construct and analyze a microkinetic model for CO hydrogenation on copper, linking surface reaction mechanisms, energetics, and reactor-scale observables.

  • Build a tractable elementary-step reaction network for methanol synthesis.
  • Connect activation barriers and adsorption energetics to observable rates.
  • Explore how temperature and pressure shift dominant pathways and coverages.
Read project
05 MFP
Fischer-Tropsch Nanoparticles Multi-site models Catalysis

Microkinetic modelling of site synergy in supported nanoparticle Fischer-Tropsch catalysts

Develop a microkinetic model with terrace, step-edge, and interfacial sites to investigate how the nanoparticle perimeter and more distant sites act together during Fischer-Tropsch synthesis.

  • Model terrace, step-edge, and interfacial chemistry within one reaction framework.
  • Test how transport between site types changes observed activity and selectivity.
  • Link nanoparticle size and perimeter effects to catalyst performance.
Read project
06 CS
Quantum chemistry Orbital localization Geometry Linear algebra

Molecular orbital localization and geodesic paths between resonance structures

Apply Foster-Boys localization to obtain chemically intuitive molecular orbitals and explore the shortest unitary transformation paths between different localized solutions.

  • Compare canonical and localized orbital pictures in chemically meaningful systems.
  • Study alternative resonance-like solutions through unitary transformations.
  • Frame orbital transformations in terms of shortest paths on a mathematical manifold.
Read project
07 CS
Group theory Electronic structure Basis sets Symmetry

Symmetry-adapted basis sets in electronic structure calculations

Use group theory to construct symmetry-adapted basis functions and explore how this transforms and simplifies electronic structure calculations.

  • Translate abstract point-group ideas into concrete computational tools.
  • Show how symmetry-adapted bases reveal block structure in quantum-chemical matrices.
  • Discuss how symmetry can reduce computational effort and sharpen interpretation.
Read project
How to apply

Start with a concise note.

If one of these project openings fits your interests, or if you would like to propose a related project idea, please contact i.a.w.filot@tue.nl. Students from TU/e and from other universities, both within and outside Europe, are warmly welcome.

1

Prepare

Summarize your background, project type, topic interests, preferred timing, and any relevant coursework or methods experience.

2

Contact

Send a concise email with your CV and, if relevant, a recent transcript. Mention the project title or research direction that motivates you most.

3

Match

Suitable opportunities depend on timing, supervision capacity, and the fit between your background and the topic.

PhD and Postdocs

Funded positions and fellowships.

PhD and postdoctoral openings depend on available funding, active projects, and the fit between your expertise and the research direction of the group. Formal vacancies are advertised through TU/e and should be followed there.

  • Check the TU/e vacancies page for currently advertised PhD and postdoctoral positions.
  • If your profile strongly matches the group, a concise research-oriented inquiry is welcome.
  • Include your CV, research interests, publication record if available, and possible funding route.
TU/e vacancies