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@ARTICLE{FernandezAlvarez:872921,
      author       = {Fernandez-Alvarez, Victor M. and Eikerling, Michael H.},
      title        = {{I}nterface {P}roperties of the {P}artially {O}xidized
                      {P}t(111) {S}urface {U}sing {H}ybrid {DFT}–{S}olvation
                      {M}odels},
      journal      = {ACS applied materials $\&$ interfaces},
      volume       = {11},
      number       = {46},
      issn         = {1944-8252},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2020-00386},
      pages        = {43774 - 43780},
      year         = {2019},
      abstract     = {This article reports a theoretical–computational effort
                      to model the interface between an oxidized platinum surface
                      and aqueous electrolyte. It strives to account for the
                      impact of the electrode potential, formation of
                      surface-bound oxygen species, orientational ordering of
                      near-surface solvent molecules, and metal surface charging
                      on the potential profile along the normal direction. The
                      computational scheme is based on the DFT/ESM-RISM method to
                      simulate the charged Pt(111) surface with varying number of
                      oxygen adatoms in acidic solution. This hybrid solvation
                      method is known to qualitatively reproduce bulk metal
                      properties like the work function. However, the presented
                      calculations reveal that vital interface properties such as
                      the electrostatic potential at the outer Helmholtz plane are
                      highly sensitive to the position of the metal surface slab
                      relative to the DFT-RISM boundary region. Shifting the
                      relative position of the slab also affects the free energy
                      of the system. It follows that there is an optimal distance
                      for the first solvent layer within the ESM-RISM framework,
                      which could be found by optimizing the position of the
                      frozen Pt(111) slab. As it stands, manual sampling of the
                      position of the slab is impractical and betrays the
                      self-consistency of the method. Based on this understanding,
                      we propose the implementation of a free energy optimization
                      scheme of the relative position of the slab in the DFT-RISM
                      boundary region. This optimization scheme could considerably
                      increase the applicability of the hybrid method.},
      cin          = {IEK-13},
      ddc          = {600},
      cid          = {I:(DE-Juel1)IEK-13-20190226},
      pnm          = {113 - Methods and Concepts for Material Development
                      (POF3-113)},
      pid          = {G:(DE-HGF)POF3-113},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:31650835},
      UT           = {WOS:000499740300096},
      doi          = {10.1021/acsami.9b16326},
      url          = {https://juser.fz-juelich.de/record/872921},
}