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@ARTICLE{Huang:972118,
      author       = {Huang, Jun},
      title        = {{D}ensity-{P}otential {F}unctional {T}heory of
                      {E}lectrochemical {D}ouble {L}ayers: {C}alibration on the
                      {A}g(111)-{KPF} 6 {S}ystem and {P}arametric {A}nalysis},
      journal      = {Journal of chemical theory and computation},
      volume       = {19},
      number       = {3},
      issn         = {1549-9618},
      address      = {Washington, DC},
      reportid     = {FZJ-2023-01080},
      pages        = {1003–1013},
      year         = {2023},
      abstract     = {The density-potential functional theory (DPFT) of
                      electrochemical double layer (EDL) is upgraded by adopting
                      (generalized) gradient approximations for kinetic, exchange,
                      and correlation functionals of metal electrons. A new
                      numerical scheme that is more stable and converges faster is
                      proposed to solve the DPFT model. The DPFT model is
                      calibrated with existing differential double-layer
                      capacitance (Cdl) data of the EDL at Ag(111)-KPF6 aqueous
                      interface at five concentrations at room temperature. Metal
                      electronic effects are essential to explain why the two
                      peaks of the camel-shaped Cdl curves are almost symmetric in
                      spite of the size difference of the hydrated cations and
                      anions. A systematic parametric analysis is then conducted
                      in terms of key EDL properties, including the potential of
                      zero charge and the differential capacitance. The parametric
                      analysis, on the one hand, elucidates how quantum mechanical
                      behaviors of metal electrons as well as interactions between
                      metal electrons and the electrolyte solution impact the EDL
                      properties and, on the other hand, identifies key parameters
                      of the DPFT model, which should be calibrated using
                      first-principles calculations and/or advanced experiments in
                      the future.},
      cin          = {IEK-13},
      ddc          = {610},
      cid          = {I:(DE-Juel1)IEK-13-20190226},
      pnm          = {1212 - Materials and Interfaces (POF4-121) / 1215 -
                      Simulations, Theory, Optics, and Analytics (STOA) (POF4-121)
                      / 1221 - Fundamentals and Materials (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1212 / G:(DE-HGF)POF4-1215 /
                      G:(DE-HGF)POF4-1221},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {36651849},
      UT           = {WOS:000920332400001},
      doi          = {10.1021/acs.jctc.2c00799},
      url          = {https://juser.fz-juelich.de/record/972118},
}