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@ARTICLE{Eslamibidgoli:897485,
      author       = {Eslamibidgoli, Mohammad J. and Huang, Jun and Kowalski,
                      Piotr M. and Eikerling, Michael H. and Groß, Axel},
      title        = {{D}eprotonation and {C}ation {A}dsorption on the
                      {N}i{OOH}/{W}ater {I}nterface: {A} {G}rand-{C}anonical
                      {F}irst-{P}rinciples {I}nvestigation},
      journal      = {Electrochimica acta},
      volume       = {398},
      issn         = {0013-4686},
      address      = {New York, NY [u.a.]},
      publisher    = {Elsevier},
      reportid     = {FZJ-2021-03818},
      pages        = {139253 -},
      year         = {2021},
      abstract     = {Nickel-based oxides are highly active, cost-effective
                      materials for the oxygen evolution reaction in alkaline
                      conditions. Recent experimental studies have revealed the
                      importance of surface deprotonation and alkali metal cation
                      adsorption on the activity of Ni oxide surfaces, in contact
                      with aqueous alkaline electrolyte. As a first step to
                      elucidate the role of the alkali adsorption for the
                      activity, we performed first-principles electronic structure
                      calculations to address the stable surface structures of
                      -NiOOH(0001) as a function of the operating conditions in an
                      electrochemical environment. We present a grand-canonical
                      approach to compute the surface Pourbaix diagram of the
                      -NiOOH/water interface for the processes of deprotonation
                      and alkali metal cation adsorption. The results of this
                      study emphasize the importance of double-layer effects,
                      including the adsorbate-induced change of surface dipole
                      moments and the rearrangement of water molecules due to
                      their strong interaction with the adsorbed species, for the
                      most stable interface structure.},
      cin          = {IEK-13},
      ddc          = {540},
      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:000711189500010},
      doi          = {10.1016/j.electacta.2021.139253},
      url          = {https://juser.fz-juelich.de/record/897485},
}