Effects of High and Low Salt Concentrations in Electrolytes at Lithium–Metal Anode Surfaces Using DFT-ReaxFF Hybrid Molecular Dynamics Method
| Autor: | Qintao Sun, Liang Xu, Hao Yang, Miao Xie, Yue Liu, William A. Goddard, Yu Wu, Tao Cheng, Peiping Yu |
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| Rok vydání: | 2021 |
| Předmět: |
Materials science
chemistry.chemical_element Concentration effect 02 engineering and technology Electrolyte 010402 general chemistry 021001 nanoscience & nanotechnology Electrochemistry 01 natural sciences Decomposition 0104 chemical sciences Anode Molecular dynamics chemistry Chemical engineering General Materials Science Lithium Physical and Theoretical Chemistry ReaxFF 0210 nano-technology |
| Zdroj: | The Journal of Physical Chemistry Letters. 12:2922-2929 |
| ISSN: | 1948-7185 |
| Popis: | Due to creating a passivated solid electrolyte interphase (SEI), high concentration (HC) electrolytes demonstrate peculiar physicochemical properties and outstanding electrochemical performance. However, the structures of such SEI remains far from clear. In this work, a hybrid abinitio and reactive molecular dynamics (HAIR) scheme is employed to investigate the concentration effect of SEI formation by simulating the reductive degradation reactions of lithium bis(fluorosulfonyl)imide (LiFSI) in 1,3 dioxalane (DOL) electrolytes at concentrations of 1 M, 4 M, and 10 M. The efficient HAIR scheme allows the simulations to reach 1 ns to predict electrolytes’ deep products at different concentrations. The simulation findings show that the most critical distinction between HC and its low concentration (LC) analogue is that anion decomposition in HC is much more incomplete when only S–F breaking is observed. These insights are important for the future development of advanced electrolytes by rational design of electrolytes. |
| Databáze: | OpenAIRE |
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