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Li-diffusion at the interface between Li-metal and [Pyr₁₄][TFSI]-ionic liquid: Ab initio molecular dynamics simulations

Merinov, Boris V. and Naserifar, Saber and Zybin, Sergey V. and Morozov, Sergey and Goddard, William A., III and Lee, Jinuk and Lee, Jae Hyun and Han, Hyea Eun and Choi, Young Cheol and Kim, Seung Ha (2020) Li-diffusion at the interface between Li-metal and [Pyr₁₄][TFSI]-ionic liquid: Ab initio molecular dynamics simulations. Journal of Chemical Physics, 152 (3). Art. No. 031101. ISSN 0021-9606.

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We previously reported comprehensive density functional theory-molecular dynamics (DFT-MD) at 400 K to determine the composition and structure of the solid electrolyte interface (SEI) between a Li anode and [Pyr₁₄][TFSI] ionic liquid. In this paper, we examined diffusion rates in both the Li-electrode region and SEI compact layer in smaller 83Li/2[TFSI] and larger 164Li/4[TFSI] systems. At 400 K, the Li-diffusion constant in the Li-region is 1.35 × 10⁻¹⁰ m²/s for 83Li/2[TFSI] and 5.64 × 10⁻¹⁰ m²/s for 164Li/4[TFSI], while for the SEI it is 0.33 × 10⁻¹⁰ m²/s and 0.22 × 10⁻¹⁰ m²/s, thus about one order slower in the SEI compared to the Li-region. This Li-diffusion is dominated by hopping from the neighbor shell of one F or O to the neighbor shell of another. Comparing the Li-diffusion at different temperatures, we find that the activation energy is 0.03 and 0.11 eV for the Li-region in the smaller and larger systems, respectively, while for the SEI it is 0.09 and 0.06 eV.

Item Type:Article
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URLURL TypeDescription
Merinov, Boris V.0000-0002-2783-4262
Naserifar, Saber0000-0002-1069-9789
Morozov, Sergey0000-0001-6226-5811
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2020 Published under license by AIP Publishing. Submitted: 18 October 2019; Accepted: 27 December 2019; Published Online: 16 January 2020. This work was supported by a research grant from LG Chem. S.M. is thankful for the support by Act 211 Government of the Russian Federation, under Grant No. 02.A03.21.0011 and by the Supercomputer Simulation Laboratory of the South Ural State University.
Funding AgencyGrant Number
Government of the Russian Federation02.A03.21.0011
South Ural State UniversityUNSPECIFIED
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Issue or Number:3
Record Number:CaltechAUTHORS:20200116-095846081
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Official Citation:J. Chem. Phys. 152, 031101 (2020); doi: 10.1063/1.5132566
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:100758
Deposited By: Tony Diaz
Deposited On:16 Jan 2020 18:12
Last Modified:31 Jan 2020 21:24

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