Developing ReaxFF to Visit CO Adsorption and Dissociation on Iron Surfaces

We parameterize the ReaxFF potential, namely, RPOFeCO-2018, with substantial trainsets from first-principles calculations for modeling the chemical reactions in Fe/C/O systems using molecular dynamics simulations. We validate the new potential with the adsorption and dissociation of CO and C–C coupling, which has also considered the lateral interaction between adsorbed molecules. Using the new potential, we explored the structure–activity relationship between different iron surfaces and the adsorption or dissociation of CO. We find that the Fe(110) surface is inert for CO activation at the initial stage but keeps the high activity to CO dissociation in the long run compared with other surfaces including Fe(310) surface. Our results suggest the widely promising applications of the newly developed RPOFeCO-2018 reactive potential.