(617dg) Computational Modelling of the Fischer-Tropsch Synthesis within a Microreactor

The Fischer-Tropsch Synthesis (FTS) is a set of chemical reactions that involves the catalytic hydrogenation of carbon monoxide to various liquid hydrocarbons. It has received considerable interest of late, primarily driven by the recent natural gas boom in the United States and Russia. Natural gas, which is chiefly methane, can be steam reformed to synthesis gas (a mix of CO and H₂) before being fed to a FTS reactor for conversion to more valuable liquid hydrocarbons such as diesel and naphtha. The purpose of this study is to construct a theoretical model that successfully incorporates both microkinetics and diffusion to simulate the FTS reactions within a microreactor.

This mathematical model will use COMSOL Multiphysics to simulate the FTS reactions on the surface of a cobalt-based catalysis. The aim of this computational model will be to use COMSOL to extract reaction kinetics from measured product distributions in the process as implemented in a local microstructured synthesis reactor. From this data, the rate determining steps will be determined to compare with our own estimates from quantum mechanical computational work done at the DFT level. In this contribution, 2-D models of the microreactor will be presented along with steady-state calculations of the final products from reaction.