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@ARTICLE{Gallus:840033,
      author       = {Gallus, Dennis Roman and Wagner, Ralf and Wiemers-Meyer,
                      Simon and Winter, Martin and Cekic-Laskovic, Isidora},
      title        = {{N}ew insights into the structure-property relationship of
                      high-voltage electrolyte components for lithium-ion
                      batteries using the p{K}a value},
      journal      = {Electrochimica acta},
      volume       = {184},
      issn         = {0013-4686},
      address      = {New York, NY [u.a.]},
      publisher    = {Elsevier},
      reportid     = {FZJ-2017-07599},
      pages        = {410 - 416},
      year         = {2015},
      abstract     = {In pursuit of higher energy density in lithium-ion
                      batteries (LIBs), a most promising approach focuses on
                      cathode materials that operate at higher potentials and
                      exhibit even higher specific charges than present LIB
                      cathodes charged up to only 3.8 to 4.3 V vs. Li/Li+. To
                      enable a high-voltage (HV) application of the cathode, the
                      “by-materials”, in particular the electrolyte components
                      have to be either thermodynamically or kinetically stable.
                      For this reason, the stability of the electrolyte components
                      towards oxidation, in particular, depending on their HOMO
                      energy levels, is crucial. The theoretical calculation of
                      molecular orbital energies is a helpful and commonly used
                      tool to predict electrochemical stability. Earlier studies
                      demonstrated strong correlation between the HOMO energy and
                      the pKa value, as both depend on electron affinity. Here we
                      report on the first study referring to a pKa value based
                      selection procedure on development of new electrolyte
                      components for the application in lithium-ion batteries. The
                      identified trimethylsilyl(TMS)-based additives, which are
                      known to scavenge HF and show sufficient oxidation
                      stability, enable the application of LiNi1/3Co1/3Mn1/3O2
                      (NCM) at an increased upper cut-off potential of 4.6 V vs.
                      Li/Li+ without severe degradation, leading to a $50\%$
                      higher energy density. The use of pKa values is a simple,
                      but highly effective methodology to select appropriate
                      electrolyte components and thus helps to identify functional
                      electrolytes beyond the typical trial and error approach or
                      time-consuming theoretical calculations.},
      cin          = {IEK-12},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-12-20141217},
      pnm          = {131 - Electrochemical Storage (POF3-131)},
      pid          = {G:(DE-HGF)POF3-131},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000366016900052},
      doi          = {10.1016/j.electacta.2015.10.002},
      url          = {https://juser.fz-juelich.de/record/840033},
}