252591.fig.001
Figure 1: Schematic of the hierarchy of computational chemistry used in the present work. Starting on the atomic scale, the information obtained via DFT was used to train a reactive force field (ReaxFF), which addresses the molecular scale. ReaxFF was then used to obtain the relevant data for kinetic Monte Carlo simulations to model the mesoscale. While training was performed upwards, each approach was tested against the next higher-level (more accurate) method.