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Title: Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study

Abstract

Lithium-metal is a desired material for anodes of Li-ion and beyond Li-ion batteries because of its large theoretical specific capacity of 3860 mA h g-1 (the highest known so far), low density, and extremely low potential. Unfortunately, there are several problems that restrict the practical application of lithium-metal anodes, such as the formation of dendrites and reactivity with electrolytes. We present here a study of lithium dendrite formation on a Li-metal anode covered by a cracked solid electrolyte interface (SEI) of LiF in contact with a typical liquid electrolyte composed of 1 M LiPF6 salt solvated in ethylene carbonate. The study uses classical molecular dynamics on a model nanobattery. We tested three ways to charge the nanobattery: (1) constant current at a rate of one Li+ per 0.4 ps, (2) pulse train 10 Li+ per 4 ps, and (3) constant number ions in the electrolyte: one Li+ enters the electrolyte from the cathode as one Li+ exits the electrolyte to the anode. We found that although the SEI does not interfere with the lithiation, the mere presence of a crack in the SEI boosts and guides dendrite formation at temperatures between 325 K and 410.7 K at any C-rate, beingmore » more favorable at 325 K than at 410.7 K. On the other hand, we find that a higher C-rate (2.2C) favors the lithium dendrite formation compared to a lower C-rate (1.6C). Thus the battery could store more energy in a safe way at a lower C-rate.« less

Authors:
 [1]; ORCiD logo [1]
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  1. Department of Chemical Engineering, Department of Electrical and Computer Engineering, Department of Materials Science and Engineering, Texas A&M University, College Station
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)
OSTI Identifier:
1560276
Alternate Identifier(s):
OSTI ID: 1614098
Grant/Contract Number:  
EE0008210
Resource Type:
Published Article
Journal Name:
RSC Advances
Additional Journal Information:
Journal Name: RSC Advances Journal Volume: 9 Journal Issue: 48; Journal ID: ISSN 2046-2069
Publisher:
Royal Society of Chemistry
Country of Publication:
United Kingdom
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; chemistry

Citation Formats

Selis, Luis A., and Seminario, Jorge M.. Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study. United Kingdom: N. p., 2019. Web. doi:10.1039/C9RA05067A.
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Selis, Luis A., & Seminario, Jorge M.. Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study. United Kingdom. https://doi.org/10.1039/C9RA05067A
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Selis, Luis A., and Seminario, Jorge M.. Wed . "Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study". United Kingdom. https://doi.org/10.1039/C9RA05067A.
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@article{osti_1560276,
title = {Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study},
author = {Selis, Luis A. and Seminario, Jorge M.},
abstractNote = {Lithium-metal is a desired material for anodes of Li-ion and beyond Li-ion batteries because of its large theoretical specific capacity of 3860 mA h g-1 (the highest known so far), low density, and extremely low potential. Unfortunately, there are several problems that restrict the practical application of lithium-metal anodes, such as the formation of dendrites and reactivity with electrolytes. We present here a study of lithium dendrite formation on a Li-metal anode covered by a cracked solid electrolyte interface (SEI) of LiF in contact with a typical liquid electrolyte composed of 1 M LiPF6 salt solvated in ethylene carbonate. The study uses classical molecular dynamics on a model nanobattery. We tested three ways to charge the nanobattery: (1) constant current at a rate of one Li+ per 0.4 ps, (2) pulse train 10 Li+ per 4 ps, and (3) constant number ions in the electrolyte: one Li+ enters the electrolyte from the cathode as one Li+ exits the electrolyte to the anode. We found that although the SEI does not interfere with the lithiation, the mere presence of a crack in the SEI boosts and guides dendrite formation at temperatures between 325 K and 410.7 K at any C-rate, being more favorable at 325 K than at 410.7 K. On the other hand, we find that a higher C-rate (2.2C) favors the lithium dendrite formation compared to a lower C-rate (1.6C). Thus the battery could store more energy in a safe way at a lower C-rate.},
doi = {10.1039/C9RA05067A},
journal = {RSC Advances},
number = 48,
volume = 9,
place = {United Kingdom},
year = {2019},
month = {9}
}
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https://doi.org/10.1039/C9RA05067A
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