Understanding Solid Electrolyte Interphase Nucleation and Growth on Lithium Metal Surfaces
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.
- Publication Date:
- Research Org.:
- Texas A & M Univ., College Station, TX (United States). Texas A & M Engineering Experiment Station
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- Contributing Org.:
- Texas A&M High Performance Research Computing
- OSTI Identifier:
- 1828817
- Alternate Identifier(s):
- OSTI ID: 1838687
- Grant/Contract Number:
- EE-0008210; EE0008210
- Resource Type:
- Published Article
- Journal Name:
- Batteries
- Additional Journal Information:
- Journal Name: Batteries Journal Volume: 7 Journal Issue: 4; Journal ID: ISSN 2313-0105
- Publisher:
- MDPI AG
- Country of Publication:
- Switzerland
- Language:
- English
- Subject:
- 25 ENERGY STORAGE; density functional theory; ab initio molecular dynamics; solid-electrolyte interface; molecular electrostatic potential; passivation layer; nucleation and growth
Citation Formats
Angarita-Gomez, Stefany, and Balbuena, Perla B. Understanding Solid Electrolyte Interphase Nucleation and Growth on Lithium Metal Surfaces. Switzerland: N. p., 2021.
Web. doi:10.3390/batteries7040073.
Angarita-Gomez, Stefany, & Balbuena, Perla B. Understanding Solid Electrolyte Interphase Nucleation and Growth on Lithium Metal Surfaces. Switzerland. https://doi.org/10.3390/batteries7040073
Angarita-Gomez, Stefany, and Balbuena, Perla B. Tue .
"Understanding Solid Electrolyte Interphase Nucleation and Growth on Lithium Metal Surfaces". Switzerland. https://doi.org/10.3390/batteries7040073.
@article{osti_1828817,
title = {Understanding Solid Electrolyte Interphase Nucleation and Growth on Lithium Metal Surfaces},
author = {Angarita-Gomez, Stefany and Balbuena, Perla B.},
abstractNote = {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.},
doi = {10.3390/batteries7040073},
journal = {Batteries},
number = 4,
volume = 7,
place = {Switzerland},
year = {2021},
month = {11}
}
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