PhD position in Computational Catalysis (V37.2841)

PhD position in Computational Catalysis

Department of Chemical Engineering and Chemistry
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Job description

Schuit Institute of Catalysis, Department of Chemical Engineering and Chemistry

We have open PhD positions in heterogeneous catalysis for enthusiastic and motivated students. We seek highly talented and curiosity-driven students with an MSc degree with a strong drive towards innovation and excellence in research. Are you attracted to an exciting job in catalysis research? 

The research of our catalysis group Inorganic Materials Chemistry focuses on novel inorganic catalyst materials with applications in sustainable chemical processes for production of fuels and chemicals. Our approach is to develop a science base for design of catalysts based on synthesis of model systems, advanced in-situ spectroscopic and microscopic characterization, computational modelling of reaction mechanism at different length and time scales and experimental kinetic studies. We address topics in the field of natural gas and syngas conversion, valorization of biomass, the use of zeolites and other porous materials in catalysis and catalysis for Solar Fuels.

Visit our webpage for more information.

A PhD position is open in the following project:

The rational design of next-generation catalysts that will contribute to solving the impending energy and environmental challenges requires accurate description of mesoscale phenomena in catalysis. Current state-of-the-art modelling techniques mostly focus either on the nanoscale description of individual elementary reaction steps or on the macroscale to describe behavior of reactors, usually employing lumped reaction kinetics. In this project, new modelling tools are developed to study emergent phenomena at the mesoscale that lead to evolution of the catalyst structure as a result of changes in the surface adsorbed layer. In detail, we investigate the complex processes occurring in the Fischer-Tropsch reaction, an industrially important reaction for the synthesis of transport fuels and chemicals. In this reaction, many important details remain unclear: the influence of lateral interactions, surface reconstruction under catalytic conditions, migration of adsorbates between different surface facets of nanoparticles and deactivation due to strongly adsorbing reaction intermediates are far from understood. Describing these mesoscale phenomena with sufficient accuracy leads to opportunities to guide the design of novel improved catalysts. 

To address this challenge, we are looking for a candidate with a background in computational or theoretical chemistry, physical chemistry and/or computer science with a strong interest in computational chemistry and method development. The PhD project will be focused on the development of new meso-scale modeling techniques for catalytic reactions, in particular the Fischer-Tropsch reaction. Within this project, you will be performing quantum chemical simulations (such as DFT simulations), train force fields (i.e. ReaxFF as developed by Adri van Duin) as well as design, develop and improve modeling software used for the above-mentioned tasks.

Job requirements

We are looking for talented and enthusiastic (almost) graduated Master students in Chemistry, Physics, Computer science, and/or Chemical Engineering. We invite highly motivated students with proven talent for research to apply. Other requirements are excellent analytic and communicative skills, a strong affinity with object-oriented programming languages (e.g. C++, Java or Python) and expertise with electronic structure calculations such as DFT. Familiarity with ReaxFF is considered an advantage, but not a strict requirement. You should have a very good basis in English and we expect you to be a team player.

Conditions of employment

We offer a challenging job for four years in a highly motivated team at a dynamic and ambitious University. You will work with state-of-the-art computational hardware and you will be part of a highly profiled multidisciplinary collaboration where expertise of a variety of disciplines comes together. The TU/e is located in the smartest regions of the world en part of the European technology hotspot ‘Brainport Eindhoven’; well-known because of many high-tech industries and start-ups. A place to be for talented scientists!

The gross monthly salary in accordance with the Collective Labor Agreement of the Dutch Universities (CAO NU), starts with € 2191,- in the first year to € 2801,- in the fourth year. Besides this the TU/e has holiday- and end-of the year allowances, an excellent package of attractive benefits for employees and a modern sports complex. Assistance for finding accommodation can be given. Especially for PhD students the TU/e also offers opportunities for personal development.

Information and application

For more information about these vacancies you can contact dr. Ivo Filot (e-mail: or prof. dr. Emiel Hensen (e-mail:

Information about terms of employment can be obtained from Arianne Boekema, HR advisor, email:
Further information about Eindhoven University of Technology and the department of Chemical Engineering & Chemistry can be found at


Please send your application via the apply-now button and upload your detailed CV, a complete list of courses taken and grades obtained, a short motivation and at least two references via our website. 

Please send your application before May 14th, 2017. 

Review of applications will start as soon as applications are received and will continue until the position has been filled.