All simulations were carried out using a Nose-Hoover chain thermostat with the canonical ensemble (NVT). The nonspinel model of the bulk γ-alumina unit cell (shown in Figure ) was built using the crystallographic model by Dinge et al., which has been shown to match well with experimental structural parameters. Our calculated cell parameters (a = 7.90 Å, b = 7.93 Å, and c = 8.07 Å) for bulk γ-alumina are in excellent agreement and within 2% of the experimental cell parameters (a = b = 7.96 Å and c = 7.81 Å). In our simulations, we used the (100) facet of this model, which is the lowest-energy facet reported for this material. It is worth mentioning that our calculations represent a simplified model of the metal-oxide surface, and impurities (such as H 2 O, OH, SOx, etc.) may be present and play a crucial role in its reactivity. Nevertheless, our large-scale BOMD calculations still provide critical atomistic insight into the reactivity of the original pristine material, which serves as a baseline for comparing its catalytic activity against other mixed metal oxide surfaces (and their associated impurities), which we save for future studies.