Here, our focus is on the strength of the N 2 -lithium interaction, characterized by the adsorption energy (E(Li-N 2 )). To extract this quantity, we removed the PD from the final system and performed a DFT calculation on the static structure. Eliminating the PD's interaction with nitrogen and lithium allows us to control for variance in the final PD configuration and enables a more representative comparison of energies within and between the nitrogen states.