Since PD identity will have a varying impact on lithium-nitrogen interactions, we compile a set of 30 PDs for these calculations. First, driven by our previously observed correlation of KT parameters with LiMEAS activity, 46 these PDs were selected to span the KT parameter space, as shown in Fig. . In this plot, the green quadrant was previously highlighted as being active towards LiMEAS. Additionally, we selected borane and its fully halogenated counterparts, as BF 4 is a prominent salt component. Species with structures like THF such as tetrahydropyran and 3-hydroxytetrahydrofuran were selected due to being considered promising options for reducing impermeability effects of the SEI. Also, aromatics like phenol and phenyl-methanol were included in our set to compare the shuttle-type PDs and the currently sacrificial PDs. A list of all PDs considered in this work is provided in Table . The following subsections discuss observed trends across these PDs considered, thermodynamic implications, and findings from charge analysis to provide fundamental insights.