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.