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@ARTICLE{Bruch:1023017,
      author       = {Bruch, Nils and Binninger, Tobias and Huang, Jun and
                      Eikerling, Michael},
      title        = {{I}ncorporating {E}lectrolyte {C}orrelation {E}ffects into
                      {V}ariational {M}odels of {E}lectrochemical {I}nterfaces},
      journal      = {The journal of physical chemistry letters},
      volume       = {15},
      number       = {7},
      issn         = {1948-7185},
      address      = {Washington, DC},
      publisher    = {ACS},
      reportid     = {FZJ-2024-01600},
      pages        = {2015 - 2022},
      year         = {2024},
      abstract     = {We propose a way for obtaining a classical free energy
                      density functional for electrolytes based on a
                      first-principle many-body partition function. Via a one-loop
                      expansion, we include coulombic correlations beyond the
                      conventional mean-field approximation. To examine
                      electrochemical interfaces, we integrate the electrolyte
                      free energy functional into a hybrid quantum-classical
                      model. This scheme self-consistently couples electronic,
                      ionic, and solvent degrees of freedom and incorporates
                      electrolyte correlation effects. The derived free energy
                      functional causes a correlation-induced enhancement in
                      interfacial counterion density and leads to an overall
                      increase in capacitance. This effect is partially
                      compensated by a reduction of the dielectric permittivity of
                      interfacial water. At larger surface charge densities, ion
                      crowding at the interface stifles these correlation effects.
                      While scientifically intriguing already at planar
                      interfaces, we anticipate these correlation effects to play
                      an essential role for electrolytes in nanoconfinement.},
      cin          = {IEK-13},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IEK-13-20190226},
      pnm          = {1212 - Materials and Interfaces (POF4-121)},
      pid          = {G:(DE-HGF)POF4-1212},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {38349906},
      UT           = {WOS:001167244700001},
      doi          = {10.1021/acs.jpclett.3c03295},
      url          = {https://juser.fz-juelich.de/record/1023017},
}