Because the nitrogen molecule is naturally neutral, the charge differential created by the electron transfer from the lithium slab to the nitrogen states could affect reactivity towards protons or other nearby lithium atoms. Thus, we calculate the ratio of the charge of the electrophilic nitrogen to the neutrophilic. This allows for gauging the possible reactivity of the neutrophilic nitrogen atom with an electrophilic proton in the case of associative nitrogen protonation. We find that the most thermodynamically stable embedded state has an average charge ratio of 0.97, with both nitrogen atoms gaining nearly the same charge. This is followed by the buried state with a charge ratio of 0.90, the standing state with a charge ratio of 0.50, and the adsorbed state with an average charge ratio of 0.30. We observe that the states with a charge ratio closer to unity are associated with stronger N 2 -lithium interactions and have more stable adsorption energies than the states with lower charge ratios. To emphasize this point, Pearson correlation analysis shows that the adsorption energy (E(Li-N 2 )) has a strong negative correlation with the charge ratio at -0.84.