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@ARTICLE{Szczuka:894987,
      author       = {Szczuka, Conrad and Jakes, Peter and Eichel, Rüdiger-A.
                      and Granwehr, Josef},
      title        = {{I}dentification of {L}i{PF} 6 {D}ecomposition {P}roducts
                      in {L}i‐{I}on {B}atteries with {E}ndogenous {V}anadyl
                      {S}ensors {U}sing {P}ulse {E}lectron {P}aramagnetic
                      {R}esonance and {D}ensity {F}unctional {T}heory},
      journal      = {Advanced energy $\&$ sustainability research},
      volume       = {2},
      number       = {12},
      issn         = {2699-9412},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {FZJ-2021-03515},
      pages        = {210012},
      year         = {2021},
      abstract     = {The evaluation and enhancement of Li-ion battery
                      chemistries relies on detailed knowledge of the chemical
                      processes occurring. Undesired side reactions have to be
                      identified and correlated with used materials and
                      operation/storage conditions, which requires suitable
                      analytical tools, especially for minor and reactive species.
                      Herein, a complementing experimental and theoretical method
                      based on pulse electron paramagnetic resonance and density
                      functional theory is presented using vanadyl ions as sensors
                      for the chemical battery environment. The sensor is
                      endogenously formed via cathode dissolution during battery
                      operation. Probing the ligand sphere of the sensor,
                      decomposition products of the electrolyte salt LiPF6 are
                      identified, which are proposed to comprise P(+V) and P(+III)
                      constituents. Extensive conformational flexibility of the
                      ligands is observed, which is investigated in terms of
                      structural parameters and holistically with molecular
                      dynamics simulations.},
      cin          = {IEK-9},
      ddc          = {333.7},
      cid          = {I:(DE-Juel1)IEK-9-20110218},
      pnm          = {1223 - Batteries in Application (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1223},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {WOS:000783865000013},
      UT           = {WOS:000783865000013},
      doi          = {10.1002/aesr.202100121},
      url          = {https://juser.fz-juelich.de/record/894987},
}