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@ARTICLE{Hartnig:32504,
      author       = {Hartnig, C. and Koper, M. T. M.},
      title        = {{S}olvent reorganization in electron and ion transfer
                      reactions near a smooth electrified surface: a molecular
                      dynamics study},
      journal      = {Journal of the American Chemical Society},
      volume       = {125},
      issn         = {0002-7863},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {PreJuSER-32504},
      pages        = {9840 - 9845},
      year         = {2003},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {Molecular dynamics simulations of electron and ion transfer
                      reactions near a smooth surface are presented, analyzing the
                      effect of the geometrical constraint of the surface and the
                      interfacial electric field on the relevant solvation
                      properties of both a monovalent negative ion and a neutral
                      atom. The simulations show that, from the solvation point of
                      view, ion adsorption is an uphill process due to the need to
                      shed off the ion's solvation shell and displace water from
                      the surface. Atom adsorption, on the other hand, has only a
                      small barrier, related to the molecularity of the solvent.
                      Both the electrostatic interaction of the ion with the
                      solvent and the ion's solvent reorganization energy (the
                      relevant parameter in the Marcus electron transfer theory)
                      decrease as the surface is approached, whereas these
                      parameters are not sensitive to the distance from the
                      surface for the atom. This is a consequence of the
                      importance of long-range electrostatic interactions for ion
                      solvation and the importance of short-range interactions for
                      atom solvation. The electric field either attracts or repels
                      an ion to or from the surface, but the field has no
                      influence on the solvent reorganization energy. By including
                      the quantum-mechanical electron transfer between the metal
                      surface and the ion/atom in solution in the MD simulation by
                      using a model Hamiltonian, we calculated two-dimensional
                      free energy surfaces for ion adsorption allowing for partial
                      charge transfer, based on a fully molecular picture of ion
                      solvation near the surface.},
      keywords     = {J (WoSType)},
      cin          = {IWV-3},
      ddc          = {540},
      cid          = {I:(DE-Juel1)VDB3},
      pnm          = {Brennstoffzelle},
      pid          = {G:(DE-Juel1)FUEK246},
      shelfmark    = {Chemistry, Multidisciplinary},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:12904051},
      UT           = {WOS:000184654700060},
      doi          = {10.1021/ja035498u},
      url          = {https://juser.fz-juelich.de/record/32504},
}