(189af) Study of the Effect of a LiOH Layer over the Reactivity of Lithium Metal Anode

Electrochemical systems are highly dependent on interfacial chemistry where complex dynamic processes occur. In batteries, an interphase created between at the electrode/electrolyte interface of the lithium metal anode also called solid-electrolyte interphase (SEI), has received a lot of interest. The SEI is formed due to the decomposition of the electrolyte components upon electron transfer from the lithium metal surface, Depending on its composition and structure, the SEI can act as a passivation layer that can be desirable for the battery performance. One possible SEI component is LiOH, which is formed due to water decomposition. Even traces of water can form a thin layer on the Li metal surface. In this project, the impact of a pure LiOH thin film (~ 1nm thick) over the lithium metal anode is studied using first principles computational methods. Ab initio molecular dynamics (AIMD) and Bader charge analysis were performed to evaluate how this layer would alter the reactivity behavior of the lithium metal surface over the components of the electrolyte, and therefore the degree of passivation of the film. Also, partially covered LiOH surfaces are tested and discussed in this work