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@ARTICLE{Pan:1024359,
      author       = {Pan, Shih-Huang and Nachimuthu, Santhanamoorthi and Hwang,
                      Bing Joe and Brunklaus, Gunther and Jiang, Jyh-Chiang},
      title        = {{S}ynergistic dual electrolyte additives for fluoride rich
                      solid-electrolyte interface on {L}i metal anode surface:
                      {M}echanistic understanding of electrolyte decomposition},
      journal      = {Journal of colloid and interface science},
      volume       = {649},
      issn         = {0021-9797},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier},
      reportid     = {FZJ-2024-02115},
      pages        = {804 - 814},
      year         = {2023},
      abstract     = {Improving the quality of the solid-electrolyte interphase
                      (SEI) layer is highly imperative to stabilize the Li-metal
                      anodes for the practical application of
                      high-energy–density batteries. However, controllably
                      managing the formation of robust SEI layers on the anode is
                      challenging in state-of-the-art electrolytes. Herein, we
                      discuss the role of dual additives fluoroethylene carbonate
                      (FEC) and lithium difluorophosphate (LiPO2F2, LiPF) within
                      the commercial electrolyte mixture (LiPF6/EC/DEC)
                      considering their reactivity with Li metal anodes using
                      density functional theory (DFT) and ab initio molecular
                      dynamics (AIMD) simulations. Synergistic effects of dual
                      additives on SEI formation mechanisms are explored
                      systematically by invoking different electrolyte mixtures
                      including pure electrolyte (LP47), mono-additive (LP47/FEC
                      and LP47/LiPF), and dual additives (LP47/FEC/LiPF). The
                      present work suggests that the addition of dual additives
                      accelerates the reduction of salt and additives while
                      increasing the formation of a LiF-rich SEI layer. In
                      addition, calculated atomic charges are applied to predict
                      the representative F1s X-ray photoelectron (XPS) signal, and
                      our results agree well with the experimentally identified
                      SEI components. The nature of carbon and oxygen-containing
                      groups resulting from the electrolyte decompositions at the
                      anode surface is also analyzed. We find that the presence of
                      dual additives inhibits undesirable solvent degradation in
                      the respective mixtures, which effectively restricts the
                      hazardous side products at the electrolyte-anode interface
                      and improves SEI layer quality.},
      cin          = {IEK-12},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-12-20141217},
      pnm          = {1223 - Batteries in Application (POF4-122) / 1222 -
                      Components and Cells (POF4-122) / LiBEST2 -
                      Lithium-Batterie-Konzepte mit hoher Energiedichte, Leistung
                      und Sicherheit (13XP0304A)},
      pid          = {G:(DE-HGF)POF4-1223 / G:(DE-HGF)POF4-1222 /
                      G:(BMBF)13XP0304A},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {37390528},
      UT           = {WOS:001053981200001},
      doi          = {10.1016/j.jcis.2023.06.147},
      url          = {https://juser.fz-juelich.de/record/1024359},
}