Unravelling the Chemistry of Complex Catalyst Systems

The purpose of this work was to gain a better understanding of the catalyst function at the mechanistic atomic/molecular level in the manufacture of methanol in million tonne quantities from a three gas blend feed using a three component metal/metal oxide catalyst.
The reaction mechanism is complex involving a series of different reactions steps between the gas feed molecules and the catalyst components. In some steps the transition states are too short lived to be detected experimentally. The challenge was to harness sufficient software capability to address all the functional features of the system and enough high end compute power to enable a large enough model to be studied to generate the required level of accuracy in the simulations.

Working together with the other academics and the industry partner, we developed a new code (ChemShell) with the ability to enable quantum mechanical and molecular dynamics codes to work together on the same system. Using in-house high performance, distributed memory computer software, sufficiently large simulations were performed which demonstrated excellent predictive capability for the complete process. Successive refinement of these simulations has led to new insights into the mode of catalyst operation and an understanding of the relationship between operating conditions and outputs and, thereby, of how to improve process selectivity
Benefits for the industrial collaborator included the ability to study systems that were previously beyond their in-house computational capability. They also modelled a complex process gaining new insights into how to improve operational conditions to deliver both financial and environmental benefits. The advanced capabilities developed during this study were successfully transferred to the customer for use in their ongoing research programmes.