Development and Application of a ReaxFF Description for Formation of Hydrocarbons On Iron and Iron Carbide Fisher-Tropsch Catalysts

A ReaxFF reactive force field description for iron and iron carbide bulk phases, surfaces and their interactions with water, carbon monoxide and hydrocarbon species has been developed, which puts the foundations together for large scale, fully reactive molecular dynamics simulations of Fisher-Tropsch (FT) catalysis on iron catalysts.

The ReaxFF description in this project will be tested and trained against a suite of ab initio data, and will be validated using dynamical simulations on relatively small systems(50-2500 atoms), enabling us to compare ReaxFF reaction kinetic and diffusion data with experimental observations.

This project aims to close the gap between atomistic-scale simulations and experiment, and the methods developed here will greatly enhance the ability to design and test materials on an atomistic scale. Specifically, the large system sizes (>>1000 atoms) and large simulation time (> 1ns) will enable us to study the ageing, poisoning and regeneration of iron-based FT-catalysts.