The limited availability of easily accessible petroleum has stimulated the search for alternative energy resources. Fischer-Tropsch synthesis plays a critical role in the production of clean fuels from syngas (CO + H2). Syngas can be obtained through conversion of coal, natural gas or biomass.Although a lot is known about the Fischer-Tropsch mechanism, there is still quite some debate about the principal mechanism. As elementary reaction steps are very hard to probe in general and surface science techniques cannot probe these elementary reaction steps under typical FT conditions, density functional theory (DFT) calculations are used to investigate the key reaction pathways underlying the FT mechanism.
When a large set of elementary reaction steps has been obtained, it is possible to further investigate the mechanism using a microkinetic model (MKM). Within such a model, each gas and surface species is treated and the conversion of the transient behavior of these species are modeled by solving sets of ordinary differential equations.
Finally, as the particle shape and size is of great influence on the overall activity and selectivity, 3D Monte Carlo (3D-MC) simulations are run to investigate the morphology and aging behavior of nanoparticles (either under FT conditions or in vacuum).
- Investigate the role of the metal on the activity and selectivity of FT synthesis. Typical scientific question: Why does ruthenium, cobalt and iron give mainly longer hydrocarbons, while rhodium give oxygenated compounds?
- Perform MKM simulations to investigate the FT reaction from a broader perspective and elucidate the intricate dynamics of the elementary reactions steps.
- Investigate the FT nanoparticle morphology via 3D-MC simulations.
This project involves performing density functional theory simulations on metallic surfaces having adsorbates, microkinetic simulations or 3D Monte Carlo simulations. During the project you will be made familiar with scientific computing techniques. There will be room to learn typical programming languages used in scientific computing (i.e. Matlab or C++).
Emiel Hensen (Helix 14, W 3.35, Tel 5178, firstname.lastname@example.org
Ivo Filot (Helix 14, W 4.28, Tel 4952, email@example.com