Moving beyond the low-coverage limit, we next probe the impact of steric effects by varying the N 2 concentration in our calculations. We explore different coverages of the N 2 at all sites on a 3×3 lithium supercell, after which the minimum adsorption energy for each site is calculated using Eq. 6. Fig. shows the average adsorption energy for N 2 on the lithium slab at different coverages. We observe that as the coverage of N 2 on the surface increases, the average adsorption energy decreases. This highlights the possible role of steric effects between N 2 , and may hint towards a concentration dependence of the LiMEAS reaction.