Ab initio molecular dynamics (MD) for accurate descriptions of entropy and diffusion in nanoporous catalysts
The project's primary aim is to understand, at a detailed molecular level, the influence of material structure and defects formed during synthesis and subsequent use, on the steam stability of functional microporous zeolite materials.
When aluminosilicate zeolite catalysts are exposed to steam, hydrolysis of the framework leads to extra-framework aluminum (EFAL) species and destruction of the catalytically active acid sites.
Zeolites are microporous crystalline aluminosilicates of enormous commercial importance; used extensively as catalysts in the chemical industry. The defining characteristic of zeolites, when employed as catalysts, is their strong Brønsted acid sites, dispersed within regular pores of molecular dimensions. The confined space around the active sites and the restricted access to and exit from the internal surface give rise to shape selective catalysis.
When used in industry, zeolites are subjected to steam at various temperatures and partial pressures. It is established that this leads to a loss of performance through degradation of the framework and loss of acidity and porosity. However, there is very little fundamental knowledge of the mechanisms of how this degradation occurs on the molecular level and the effect it has on the properties of the zeolite material.
The project's primary aim is to understand, at a detailed molecular level, the influence defects formed during synthesis and use, on the steam stability and diffusion properties of functional microporous zeolite materials. This will be achieved by combining experimental kinetic studies of the degradation process with state of the art ab initio molecular dynamics simulations. The project will be carried out in collaboration with Ghent University and Danish company Haldor Topsøe A/S.
- MSc in materials science, chemistry, or physics, preferably in computational chemistry, is required.
- Candidates with documented experience in density functional theory calculations and molecular dynamics will be prioritized.
- Experience with nano-porous materials and heterogeneous catalysis is beneficial.
Call 2: Project start autumn 2022
This project is in call 2, starting autumn 2022.