A Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of NiO Reduction in H2 Environments

Abstract

We developed a reactive force field (ReaxFF) for nickel/oxygen interactions, which was specifically tailored toward molecular dynamics (MD) simulations of NiO reduction in H2 environments. The developed force field demonstrated significantly improved temperature stability compared to our previous nickel/oxygen formulations and allowed us to better predict the reduction kinetics of nano-scale NiO crystals.