PhD position on molecular modeling of external zeolite surfaces for catalysis

Ph.D. position available in the field of Modelling catalysis at external surfaces in nanoporous zeolite materials in the research group of prof. V. Van Speybroeck at the Center for Molecular Modeling, Ghent University, Belgium

The research group of prof. Van Speybroeck, embedded within the multidisciplinary Center for Molecular Modeling (CMM,, is looking for a highly motivated researcher to perform state-of-the-art research in the field of theoretical modeling of catalysis in nanoporous zeolite materials. We especially welcome candidates with a strong track record who may become eligible to apply for a prestigious Ph.D. fellowship at our national funding agency (FWO).



In contrast to catalysis and chemical transformations in bulk zeolite crystals, much less information is available on the external zeolite surfaces which may contain silanol groups and highly active acid sites. Next to the confinement effects of pore mouth catalysis, the external surface may have an important impact on the diffusion limitations in this respect. A thorough understanding of the impact of external surface sites on the acidity and reactivity is essential to improve the catalyst efficiency and selectivity. Nevertheless, there is still a large gap between the current state-of-the-art in zeolite models and a proper description of the industrially employed catalysts. The current project aims to obtain fundamental understanding on how external surfaces and defects for a varying set of zeolite materials will affect the catalytic reactivity and diffusion behavior.

Computational modeling can prove a powerful method to aid in the characterization of the role of defects, external surface sites and other complexities of zeolite catalysts. In this Ph.D. research, you will investigate several aspects of modeling the physical and chemical properties of real zeolite catalysts using a large set of modeling techniques. You will first develop realistic models to describe the zeolite external surface and zeolite defects. By applying a combination of molecular dynamics (MD) simulations and density functional theory (DFT) calculations, you will then apply these models to investigate the impact of external surface sites on hydrocarbon diffusion limitations and common hydrocarbon transformations in zeolites, such as catalytic alkene cracking or C1 catalysis, taking into account the complex molecular environment and actual reaction conditions. If the models would become too large, machine learning models will be applied to extend to accessible length and time scales of the simulation.  The research topic will be conducted in close collaboration with excellent experimental groups to guide the design toward new and promising functional materials.



The candidate will join a strongly connected research team and will collaborate with national and international academic partners. He/she will benefit from the experience present in the research group, specifically on performing advanced molecular simulations and the development of general procedures to model chemical transformations in nanoporous materials. The CMM is an interfaculty research unit at Ghent University, grouping about 40 scientists from the Faculty of Science and the Faculty of Engineering and Architecture. The research team consists of various junior and senior researchers with different backgrounds which enables us to provide a proper intellectual environment for the conducted research.

The CMM performs interdisciplinary research at the crossroads between physics, chemistry and materials engineering with the aim to design molecules, materials, and processes at the nanoscale. To this end, the CMM consists of six synergetic research areas: “Nanoporous materials”, “Solid-state physics”, “Bio/organic chemistry”, “Model and software development”, “Spectroscopy”, and “Many-particle physics”. The research of this Ph.D. position will be mainly situate in the area “Nanoporous Materials”, but to enable high-quality research, we strongly stimulate interactions between the various researchers in our team as well as with our vast network of national and international partners. The research of the CMM is internationally regarded to be at the forefront in its field.



We are looking for a highly motivated and creative Ph.D. candidate with: 

  • A master’s degree of an international equivalent in the field of Chemistry, Chemical Engineering, Physics, Physical Chemistry or a related field;
  • Perseverance and an independent, pro-active working style;
  • The willingness to look beyond the borders of his/her own discipline and a strong motivation to work in a multidisciplinary team;
  • Experience with quantum chemistry software (Gaussian, VASP,…) and coding (Python, C, ...) is an advantage.
  • Excellent collaboration and communication skills (written and verbally) in English.



  • Your contract will start as from September/October
  • You will work in a highly motivated and dynamic team, will be actively trained by various researchers of the team that consists of various junior and senior researchers with different backgrounds.
  • You will have the ability to participate actively in various international conferences, perform international research stays at the most prominent universities worldwide with whom we collaborate to strengthen your skills.
  • Interested candidates will have the ability to also contribute to education of the CMM by giving exercise classes.
  • Prof. Van Speybroeck has a very strong track record in coaching PhD students, under her supervision 32 successful PhD candidates were performed. Most of them found jobs afterwards in industry, academia and have built very strong CVs during their time at the CMM.



Formal applications should be submitted by August 31, 2021 to, according to the guidelines mentioned in the application form. Your application must include the following documents:

  • The filled out application form
  • A motivation letter
  • A curriculum vitae
  • A transcript of the required degree (if already in your possession). If you have a foreign diploma in a language other than our national languages (Dutch, French or German) or English, please add a translation in one of the mentioned languages.

As Ghent University maintains an equal opportunities and diversity policy, everyone is encouraged to apply for this position.


For more information about this vacancy, please contact us at