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@ARTICLE{Tesch:897482,
      author       = {Tesch, Rebekka and Kowalski, Piotr M and Eikerling, Michael
                      H},
      title        = {{P}roperties of the {P}t(111)/electrolyte electrochemical
                      interface studied with a hybrid {DFT}–solvation approach},
      journal      = {Journal of physics / Condensed matter},
      volume       = {33},
      number       = {44},
      issn         = {1361-648X},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {FZJ-2021-03815},
      pages        = {444004 -},
      year         = {2021},
      abstract     = {Self-consistent modeling of the interface between solid
                      metal electrode and liquid electrolyte is a crucial
                      challenge in computational electrochemistry. In this
                      contribution, we adopt the effective screening medium
                      reference interaction site method (ESM–RISM) to study the
                      charged interface between a Pt(111) surface that is
                      partially covered with chemisorbed oxygen and an aqueous
                      acidic electrolyte. This method proves to be well suited to
                      describe the chemisorption and charging state of the
                      interface at controlled electrode potential. We present an
                      in-depth assessment of the ESM–RISM parameterization and
                      of the importance of computing near-surface water molecules
                      explicitly at the quantum mechanical level. We found that
                      ESM–RISM is able to reproduce some key interface
                      properties, including the peculiar, non-monotonic charging
                      relation of the Pt(111)/electrolyte interface. The
                      comparison with independent theoretical models and explicit
                      simulations of the interface reveals strengths and
                      limitations of ESM–RISM for modeling electrochemical
                      interfaces.},
      cin          = {IEK-13 / JARA-ENERGY},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IEK-13-20190226 / $I:(DE-82)080011_20140620$},
      pnm          = {1231 - Electrochemistry for Hydrogen (POF4-123)},
      pid          = {G:(DE-HGF)POF4-1231},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:34348250},
      UT           = {WOS:000687397300001},
      doi          = {10.1088/1361-648X/ac1aa2},
      url          = {https://juser.fz-juelich.de/record/897482},
}