A Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of NiO Reduction in H-2 Environments

S Oberhoffer and A Iskandarov and Y Umeno, SOLID OXIDE FUEL CELLS 15 (SOFC-XV), 78, 2765-2771 (2017).

DOI: 10.1149/07801.2765ecst

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.

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