Our approach here to better understand the interactions present within the LiMEAS system is to decouple all of the interactions through two simplified models. Initially, we model solely nitrogen gas N 2 molecules on a lithium surface. This abstracts out all other components that are generally present in the reaction, and allows emphasis on the lithium-nitrogen interaction. By first understanding this core interaction without any external influences, we aim to provide a baseline for comparison before introducing the PD.