Further exploring this interaction, we next investigate dissociation through a thermodynamic lens. This is a critical step for nitride formation. While dissociation is ultimately driven by kinetics, we use the reaction energy as an initial descriptor toward understanding this process. Here, our model assumes that dissociation of N 2 would result in nitrogen atoms (2N) being placed at horizontally adjacent symmetry sites (Fig. ). Thus, we calculated the energies for the adsorption of two nitrogen atoms (N) placed in horizontally adjacent symmetry sites. We compared the adsorption energy minimum from this dissociated configuration to that of the nitrogen molecule at the same site. We found that N 2 has stronger adsorption on the lithium surface than two nitrogen atoms at adjacent symmetry sites for all three 100 symmetry sites (ontop, bridge, hollow) (Fig. ). However as shown in Fig. , when the nitrogen atoms were placed at diagonally adjacent symmetry sites (Fig. ), the dissociated configuration was shown to be favored over N 2 adsorption at all sites except for the ontop site, where N 2 adsorption was favored. These results align with our observation that N 2 dissociation did not occur during geometry relaxations of the simplified model.