Optimising molecular architectures for heterogeneous catalysis in nanoporous solids

Project: Project at a former HEI

Project Details


This discipline hopping award between chemistry and chemical engineering allowed the collaborators to move freely between Edinburgh and York on a part time basis over a two-year period, with a view to learning about each other's research expertise and developing a longer term focussed collaborative program.

The general target was to develop green and sustainable catalysts for use in the liquid phase synthesis of fuels and fine and speciality chemicals. The project involved the transfer of key skills in catalyst synthesis and characterisation equipment at York which significantly enhance the Tina Düren's understanding of heterogeneous catalysis and broaden her research expertise. This was a completely new field for her, which would not be easily available without the discipline hop.

Likewise, the chemist (Karen Wilson) gained access to Edinburgh's expertise in molecular simulation and gas phase adsorption facilities, providing hands on experience of how simulations can be used to model liquid and gas diffusion in porous media which will improve her ability to design new catalytic materials.

There is limited understanding in the heterogeneous catalysis and green chemistry fields about liquid diffusion through nanoporous channels, hence the ultimate aim of this project was to develop new well defined templated mesoporous catalysts, and to gain insight into the diffusional characteristics of liquid phase reactants through the porous media.

Key findings

For a MCM-41-SO3H materials, molecular dynamic simulations indicate that the interaction of isolated sulfonic acid groups with the pore walls is the primary cause of the decrease in acid strength and activity of submonolayer samples within the MCM–SO3H series. Incorporation of octyl groups results in a combination of increased hydrophobicity and lateral interactions between adjacent sulfonic acid head groups, resulting in a striking enhancement of acid strength and esterification activity.
Short title£58,591.00
Effective start/end date1/10/0630/09/10