Abstract
Experiments and theory are needed to decode the exact structure and distribution of components of a passivation layer formed at the anode surface of Li metal batteries, known as the Solid Electrolyte Interphase (SEI). Due to the inherent dynamic behavior as well as the lithium reactivity, the SEI structure and its growth mechanisms are still unclear. This study uses molecular simulation and computational chemistry tools to investigate the initial nucleation and growth dynamics of LiOH and Li2O that provide us with thermodynamics and structural information about the nucleating clusters of each species. Following the most favorable pathways for the addition of each of the components to a given nascent SEI cluster reveals their preferential nucleation mechanisms and illustrates different degrees of crystallinity and electron density distribution that are useful to understand ionic transport through SEI blocks.
Highlights
Electrolyte Interphase Nucleation andAs modern society shifts apart from the use of fossil fuels and towards renewable sources, the improvement and development of energy storage devices become of great importance
Because Solid Electrolyte Interphase (SEI) nucleation mechanisms can determine SEI evolution and properties, here, we investigate the initial nucleation and growth dynamics of LiOH and Li2 O clusters and analyze the associated energetics and structural SEI nucleation information for these components
We studied the possible nucleation and initial growth mechanisms for the SEI components Li2 O and LiOH
Summary
As modern society shifts apart from the use of fossil fuels and towards renewable sources, the improvement and development of energy storage devices become of great importance. Lithium metal is one of the best anode options due to its high theoretical capacity and negative electrochemical potential [1,2]. The use of Lithium metal anodes is crucial, especially for energy storage applications such as electric vehicles [3,4,5,6]. Several strategies implemented to control dendrite growth such as electrolyte additives [8,9,10], artificial SEI layers [11,12], high salt concentration electrolytes, and others have been studied to create a dendrite-free battery [13,14,15,16]. An important conclusion from these analyses is that ion diffusion in the electrolyte and through the SEI nucleating on the metal may be key factors on regulating Li nucleation and growth [17]
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