.png){kind=icon}
.png){kind=icon}
Return
Simulating solid electrolyte interphase formation spanning 108 time scales with an atomically informed phase-field model
.png){kind=icon}
OA
AI
DOI：10.1039/D5EE01030F.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
The solid electrolyte interphase (SEI) governs the reversibility of advanced electrochemical devices such as batteries; but the role of cations in its formation remains poorly understood. Here; the thickness and compositional evolution of the SEI are tracked over time scales from nanoseconds to seconds with a newly developed atomically informed phase-field multiscale model. We deconvolve the complex interplay among electron tunneling; species diffusion; and chemical/electrochemical reactions by probing different controlling factors separately and jointly to determine the rate-limiting steps. We show that the SEI growth begins with the formation of organic products; followed by the conversion of these organic products into inorganic ones; and in the end the inorganic products fully cover the lithium metal surface to form a passivation layer. While electron tunneling determines the thickness of these layers; the growth rates of the organic and inorganic SEI layers are controlled by the rates of Li-ion diffusion and electrochemical reactions; respectively. This predictive model is universally applicable to multiphase and multicomponent electrochemical systems and represents a significant advancement in simulating complex reaction processes.
Keywords:
SEI formation
cation role
phase-field modeling
lithium metal battery
reaction kinetics
Journal
IF:
30.8
Papers:
6.9K
Citations:
12.4W
Organization
No organization information available