% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Li:904282,
      author       = {Li, Peng and Huang, Jun and Hu, Youcheng and Chen, Shengli},
      title        = {{E}stablishment of the {P}otential of {Z}ero {C}harge of
                      {M}etals in {A}queous {S}olutions: {D}ifferent {F}aces of
                      {W}ater {R}evealed by {A}b {I}nitio {M}olecular {D}ynamics
                      {S}imulations},
      journal      = {The journal of physical chemistry / C},
      volume       = {125},
      number       = {7},
      issn         = {1932-7447},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2021-05852},
      pages        = {3972 - 3979},
      year         = {2021},
      note         = {Kein Post-print vorhanden},
      abstract     = {Metal–water interactions are investigated using ab initio
                      molecular dynamics simulations performed on water-interfaced
                      Pt(111) and Au(111) as model systems, aiming at
                      understanding the mechanism of interface water molecules to
                      regulate the potential of zero charge (PZC) of metal
                      electrodes in aqueous solutions. Several metal–water
                      interactions are distinguished, and their effects on the
                      metal work function (WF) are quantified through carefully
                      correlating the interfacial atomic and electronic
                      structures. The first layer of interface water molecules
                      possesses an O-down configuration and significantly lowers
                      the metal WF by increasing the near-surface electron density
                      through Pauli repulsion, coordination bonding, and
                      subordinate dipole orientation. In contrast, the
                      H-down-configured water molecules in the second solvation
                      layer increase the metal WF due to the metal–hydrogen
                      bonding interaction and dipole orientation. Involved in the
                      second layer are also water molecules that have no preferred
                      orientation and merely act as hydrogen bond linkers. They
                      negligibly affect the electronic structure of metal
                      electrodes. Introducing chemisorbed hydrogen (Had) with
                      varying coverages modulates the metal–water interactions,
                      resulting in a nonmonotonic variation of the metal WF. The
                      atomic insights obtained not only help to enunciate the
                      long-standing puzzle of a significant decrease in the PZC of
                      metal electrodes by solvation but also add to our
                      understanding of the behaviors of metal–solution
                      interfaces, for examples, the potential- and
                      adsorbate-dependent interfacial capacitance.},
      cin          = {IEK-13},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IEK-13-20190226},
      pnm          = {1231 - Electrochemistry for Hydrogen (POF4-123)},
      pid          = {G:(DE-HGF)POF4-1231},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000624451700031},
      doi          = {10.1021/acs.jpcc.0c11089},
      url          = {https://juser.fz-juelich.de/record/904282},
}