N2
N2 comparisons are limited to B3LYP-D3 and B97-D3. B3LYP simulations do not have the dispersion calculations necessary to adsorb N-N to the catalyst, as DFT cannot accurately describe the types of dispersion forces that would exist between N2 and the metal surfaces.31 Therefore, no N2simulations converged with B3LYP. The binding energies calculated for the other methods are shown in Figure 5 with respect to the angle of adsorption on the catalyst surface (N-N bond with Ir surface). B97-D3 suggests that the end-on configuration is favorable for both (111) and (100) surfaces. This position hovers at the top site, in agreement with Krekelberg.38 B3LYP-D3 suggests that there are multiple orientations of N2 within 0.05eV that successfully adsorb, with the lowest energy configurations being mostly parallel to the surface (side-on) for both (111) and (100).