A Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of NiO Reduction in H_2 Environments

摘要

We developed a reactive force field (ReaxFF) for nickel/oxygen interactions, which was specifically tailored toward molecular dynamics (MD) simulations of NiO reduction in H_2 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.