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@ARTICLE{Huang:892742,
      author       = {Huang, Jun and Chen, Shengli and Eikerling, Michael},
      title        = {{G}rand-{C}anonical {M}odel of {E}lectrochemical {D}ouble
                      {L}ayers from a {H}ybrid {D}ensity–{P}otential
                      {F}unctional},
      journal      = {Journal of chemical theory and computation},
      volume       = {17},
      number       = {4},
      issn         = {1549-9626},
      address      = {Washington, DC},
      reportid     = {FZJ-2021-02301},
      pages        = {2417 - 2430},
      year         = {2021},
      abstract     = {A hybrid density–potential functional of an
                      electrochemical interface that encompasses major effects in
                      the contacting metal and electrolyte phases is formulated.
                      Variational analysis of this functional yields a
                      grand-canonical model of the electrochemical double layer
                      (EDL). Specifically, metal electrons are described using the
                      Thomas–Fermi–Dirac–Wigner theory of an inhomogeneous
                      electron gas. The electrolyte solution is treated
                      classically at the mean-field level, taking into account
                      electrostatic interactions, ion size effects, and nonlinear
                      solvent polarization. The model uses parametrizable force
                      relations to describe the short-range forces between metal
                      cationic cores, metal electrons, and electrolyte ions and
                      solvent molecules. Therefore, the gap between the metal
                      skeleton and the electrolyte solution, key to properties of
                      the EDL, varies consistently as a function of the electrode
                      potential. Partial charge transfer in the presence of ion
                      specific adsorption is described using an Anderson–Newns
                      type theory. This model is parametrized with density
                      functional theory calculations, compared with experimental
                      data, and then employed to unravel several interfacial
                      properties of fundamental significance in electrochemistry.
                      In particular, a closer approach of the solution phase
                      toward the metal surface, for example, caused by a stronger
                      ion specific adsorption, decreases the potential of zero
                      charge and elevates the double-layer capacitance curve. In
                      addition, the ion specific adsorption can lead to surface
                      depolarization of ions. The present model represents a
                      viable framework to model (reactive) EDLs under the constant
                      potential condition, which can be used to understand
                      multifaceted EDL effects in electrocatalysis.},
      cin          = {IEK-13},
      ddc          = {610},
      cid          = {I:(DE-Juel1)IEK-13-20190226},
      pnm          = {123 - Chemische Energieträger (POF4-123)},
      pid          = {G:(DE-HGF)POF4-123},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {33787259},
      UT           = {WOS:000640652000034},
      doi          = {10.1021/acs.jctc.1c00098},
      url          = {https://juser.fz-juelich.de/record/892742},
}