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

Selis, Luis A.; Seminario, Jorge M.

doi:10.1039/C9RA05067A

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

Journal Article · Wed Sep 04 00:00:00 EDT 2019 · RSC Advances

DOI:https://doi.org/10.1039/C9RA05067A· OSTI ID:1560276

Selis, Luis A. ^[1];

^[1]

Department of Chemical Engineering, Department of Electrical and Computer Engineering, Department of Materials Science and Engineering, Texas A&M University, College Station

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.

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Research Organization:: Texas A & M Univ., College Station, TX (United States). Texas A & M Engineering Experiment Station

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: EE0008210

OSTI ID:: 1560276

Alternate ID(s):: OSTI ID: 1614098

Journal Information:: RSC Advances, Journal Name: RSC Advances Vol. 9 Journal Issue: 48; ISSN 2046-2069

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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Cited by: 34 works

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