With these defined N 2 configuration states, we next evaluate the ability of KT parameters to predict their formation from solely the PD. As mentioned earlier, we have previously shown that these parameters are descriptors for overall LiMEAS activity which motivates this analysis. Mapping these parameters to each PD (Fig. ), we observe that the most energetically favorable state is the embedded state across KT parameter space. In Fig. when considering the next most stable state, we find that different states appear for different PDs. This suggests that while PD identity may be linked to the evolution of these states, the Kamlet-Taft parameters are insufficient to fully describe the formation of the N 2 configurations. As the Kamlet-Taft α and β are descriptors of hydrogen bond donation and accepting ability, this is expected in states where proton transfer does not occur. In other words, we would expect a Kamlet-Tafts correlation to be associated with hydrogenation/proton transfer steps in the lithium-mediated ammonia synthesis. As we have considered primarily the nitrogen molecule interaction in this paper, a Kamlet-Taft correlation here would indicate a proton-coupled nitrogen adsorption step (N 2 +H * → NNH * ), the first step of the associative pathway.