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Characterization of the Solid Electrolyte Interphase at the Li Metal–Ionic Liquid Interface

Yang, Moon Young and Zybin, Sergey V. and Das, Tridip and Merinov, Boris V. and Goddard, William A. and Mok, Eun Kyung and Hah, Hoe Jin and Han, Hyea Eun and Choi, Young Cheol and Kim, Seung Ha (2023) Characterization of the Solid Electrolyte Interphase at the Li Metal–Ionic Liquid Interface. Advanced Energy Materials, 13 (3). Art. No. 2202949. ISSN 1614-6832. doi:10.1002/aenm.202202949. (In Press)

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The solid electrolyte interphase (SEI) forms on electrode surfaces from decomposition of the electrolyte. However, there is almost no atomistic detail of SEI formation on Li metal anode, a major obstacle in understanding the highly complex battery electrochemistry sufficiently to design high performance batteries. Herein, a realistic atomistic model (39 000 atoms) for the SEI formation at the interface between the Li metal anode and ionic liquid electrolyte using reactive molecular dynamics simulations is provided. A ≈10 nm thick SEI composed of a dense ordered inorganic layer near the Li-metal anode and a porous organic layer near the electrolyte is found. These results provide new insights into a deeper understanding of the complex SEI that should be useful in developing a new generation of highly efficient batteries.

Item Type:Article
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URLURL TypeDescription
Yang, Moon Young0000-0003-4436-8010
Das, Tridip0000-0002-3320-2157
Merinov, Boris V.0000-0002-2783-4262
Goddard, William A.0000-0003-0097-5716
Han, Hyea Eun0000-0002-1407-644X
Additional Information:This work was initiated by a research grant from LG Chem, and completed with support provided by the Hong Kong Quantum AI Lab Ltd. in the frame of the InnoHK initiative. The authors partially used the Extreme Science and Engineering Discovery Environment (XSEDE) system for the computations, which was supported by National Science Foundation, grant ACI-1548562.
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Hong Kong Quantum AI Lab Ltd.UNSPECIFIED
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Issue or Number:3
Record Number:CaltechAUTHORS:20221216-550437000.7
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ID Code:118396
Deposited By: Research Services Depository
Deposited On:17 Dec 2022 04:20
Last Modified:27 May 2023 00:23

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