Next, we evaluate the correlation of PD parameters with the change in bond length in Fig. . We observe that increasing Lewis acidity (AN) of our PD generally leads to an increase in the N 2 bond length for the embedded, standing, and adsorbed states showing moderate to strong correlations of 0.76, 0.6 and 0.5 respectively. This is consistent with expectations for elongation due to strong electrophilic interactions. Perhaps surprisingly, the buried state shows a moderate negative correlation with Lewis acidity (AN) (-0.63) and polarity (-0.55) of the PD, suggesting higher acidity leads to shorter bond lengths. The difference in behavior with the other three states may be gleaned from the difference in their structure. As can be seen in Fig. (a-e), the buried state is the only state with a final subsurface nitrogen configuration which may affect how it interacts with the PD and the lithium slab when compared to the other surface configurations.