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@INPROCEEDINGS{Mayrhofer:874348,
      author       = {Mayrhofer, Leonhard and Moras, Gianpietro and Kuwahara,
                      Takuya and Held, Alexander and Moseler, Michael},
      title        = {{Q}uantum {C}hemical {M}odelling of {W}ater {S}plitting:
                      {F}rom {P}hotoelectrochemistry to {S}uperlubricity},
      volume       = {50},
      address      = {Jülich},
      publisher    = {Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag},
      reportid     = {FZJ-2020-01381},
      series       = {Publication Series of the John von Neumann Institute for
                      Computing (NIC) NIC Series},
      pages        = {75 - 83},
      year         = {2020},
      comment      = {NIC Symposium 2020},
      booktitle     = {NIC Symposium 2020},
      abstract     = {Within the project the electronic structure and chemical
                      reactions at interfaces are investigated by using the
                      quantum chemical methods density functional theory (DFT) and
                      density-functional tight binding (DFTB). The research covers
                      a broad spectrum of topics ranging from sustainable energy
                      materials for solar hydrogen production to the wear and
                      friction in tribological contacts including mechanically
                      induced chemical reactions of lubricant and additive
                      molecules at surfaces. A common feature of the different
                      studies are surface reactions of molecules induced by
                      different driving forces such as excited charge carriers or
                      external mechanical load. Here, selected examples of our
                      studies are presented where the splitting of water molecules
                      at surfaces and interfaces plays a key role. We start with
                      the ab initio DFT investigation of unconventional
                      U3O8//Fe2O3 heterostructures which are used to split water
                      molecules with the purpose of solar hydrogen production and
                      conclude with DFTB simulations of water lubricated carbon
                      coatings where water splitting can lead to extremely low
                      friction, also known as superlubricity.},
      month         = {Feb},
      date          = {2020-02-27},
      organization  = {NIC Symposium 2020, Jülich (Germany),
                       27 Feb 2020 - 28 Feb 2020},
      cin          = {NIC},
      cid          = {I:(DE-Juel1)NIC-20090406},
      pnm          = {899 - ohne Topic (POF3-899)},
      pid          = {G:(DE-HGF)POF3-899},
      typ          = {PUB:(DE-HGF)8 / PUB:(DE-HGF)7},
      url          = {https://juser.fz-juelich.de/record/874348},
}