Mesoscale simulations in catalysis: computational catalysis with predictive quality.


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 behaviour of reactors, usually employing simplified reaction kinetics. A common assumption in modelling is that the catalytic surface is static.
In this proposal, I will develop new modelling tools to study the emergent phenomena at the mesoscale that lead to evolution of the catalyst structure as a result of changes in the surface adsorbed layer. Adsorbates may lead to catalyst activation by surface roughening but also to blocking of catalytic sites leading to catalyst deactivation. My approach is to employ results from ab-initio quantum chemical calculations to train highly parametrized force fields with which these catalytic phenomena occurring at larger time and length scales can be described. Uniquely, these simulations will include bond-breaking and –formation events. Molecular dynamics schemes will be employed to model the collective dynamics of reacting systems at sufficient accuracy.
As a testing case, I will apply these new techniques to investigate the Fischer-Tropsch reaction, a process relevant to convert a range of feedstocks including renewables to transportation fuels and chemicals. Many important details about the CO hydrogenation reaction 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.


Project number


Main applicant

Dr. ir. I.A.W. Filot

Affiliated with

Technische Universiteit Eindhoven, Faculteit Scheikundige Technologie, Chemische Technologie

Team members

Dr. ir. I.A.W. Filot


01/10/2017 to 31/08/2018