To study the effects of the PD on nitrogen's interaction with lithium, nitrogen was placed between the PD and the lithium surface in our model (Fig. ). Both the PDs and the nitrogen molecule were axis-oriented, (x,y,z) meaning there were 9 combinatorial PD-nitrogen configurations. Before relaxation, the nitrogen molecule was initially placed 1.5 Å above the lithium surface, and the PD was initially placed 3 Å above the lithium surface if N 2 was x or y oriented (horizontal), or 4.5 Å if N 2 was z-oriented. This increase in the z-distance was to accommodate the vertical N 2 orientation. PDs were also placed above nitrogen so that their most electrophilic atom, determined from Bader charge analysis on the molecule, was oriented above the nitrogen. Additionally, these 9 configurations were explored for the three symmetry sites (ontop, bridge, hollow) for the chosen lithium facet (100) to ensure that the energy landscape was sampled extensively. For each PD, there were 27 structural configurations. After obtaining the relaxed systems, the interaction energy between components was found using: