To start, we relaxed N 2 on the three lowest miller index facets of lithium: 100, 110, and 111. For each of these surface facets, we enumerated adsorption at all of the unique symmetry sites: ontop (where the N 2 is directly above a surface Li atom; Fig. ), hollow (where the N 2 lies between multiple surface Li atoms; Fig. ) and bridge (where the anchor N 2 is two-fold coordinated between two surface Li atoms; Fig. ). Additionally the initial orientations of N 2 were also enumerated with respect to the Cartesian axes to enable exploration of the energy landscape (Fig. ). Across all of these calculations, the most common observation was a repelling of the N 2 beyond the initial 3 Å distance from the lithium surface. However, a notable exception was when the N 2 was oriented perpendicular to the surface at the ontop site, where the N 2 adsorbed onto the lithium surface with negligible change in N 2 bond length.