L. Joos

Design of zeolite by inverse sigma transformation

E. Verheyen, L. Joos, K. Van Havenbergh, N. Kasian, E. Gobechiya, K. Houthoofd, M. Hinterstein, E. Breynaerts, V. Van Speybroeck, M. Waroquier, S. Bals, G. Van Tendeloo, C. Kirschhock, J.A. Martens
Nature Materials
11 (12), 1059-1064


Zeolites are silicon materials, that have channels and pores on the nanoscale. This paper reports the synthesis of a new zeolite, in which the pores were widened using a revolutionary synthesis method. The final material has a series of unique and special properties, useful for industrial processes. Molecular modeling was used to determine the structure of the material.

Zeolieten zijn materialen opgebouwd uit silicium, die op nanoschaal kanalen en poriën bevatten. Deze paper rapporteert de synthese van een nieuw type zeoliet, waarbij de kanalen op een revolutionaire manier werden vergroot. Het eindmateriaal heeft daarom een hele reeks aan unieke en bijzonder interessante eigenschappen voor een aantal industriële processen. Moleculaire modelering werd gebruikt om de structuur van het materiaal te bepalen.

A graphical representation of COK14:

Dr. ir. Lennart Joos

Carbon Capture and Sequestration (CCS)

CCS is one of the most promising technologies to reduce CO2 emissions in the short term. I'm investigating the competitive adsorption of H2O and CO2 in nanoporous materials using molecular simulations. For this project, I was on a year-long research stay in the group of Prof. Berend Smit as a visiting Fulbright scholar at UC Berkeley.

The results were reported in several Flemish newspapers (the links to several websites can be found here) and an interview appeared on an economical television channel.

NOx removal

Nitrogen oxides, NOx, are formed in all combustion engines and are hazardous for men and environment. A new process was investigated that can 'capture' the NOx from the exhaust gases using heteropoly acids. Quantum chemical free-energy calculations indicated that the adsorption process is entropy-driven, as more gas molecules are released than adsorbed by substitution of H5O2+ with NO+ species.

Rational Zeolite Design

Zeolites are widely used in the petrochemical industry, as both catalysts and adsorbents (for CO2 for instance). Although the search for new zeolites has traditionally been based on trial and error, more rational methods are now available. Theoretical simulations provide a fundamental understanding of the chemical reactions that are at play in zeolite synthesis and can help to uncover the next generation materials. For this, a strong collaboration with Prof. Kirschhock and Prof. Martens from the Centre for Surface Chemistry and Catalysis (COK-KULeuven) is maintained.

Fischer-Tropsch synthesis

Fischer-Tropsch synthesis is an attractive process to convert alternative carbon sources -such as biomass, natural gas or coal- to fuels and chemicals. The deactivation of cobalt catalysts by carbon deposition was the topic my master thesis. This work has been completed in the beginning of my PhD in collaboration with Prof. Rutger van Santen at TU/Eindhoven.


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