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      Dissociation of H2O at the vacancies of single-layer MoS2

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      Author
      Ataca, C.
      Çıracı, Salim
      Date
      2012
      Source Title
      Physical Review B - Condensed Matter and Materials Physics
      Print ISSN
      0020-7136
      Electronic ISSN
      1097-0215
      Publisher
      American Physical Society
      Volume
      85
      Issue
      19
      Pages
      195410-1 - 195410-6
      Language
      English
      Type
      Article
      Item Usage Stats
      172
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      Abstract
      Based on first-principles density functional theory and finite temperature molecular dynamics calculations, we predict that H 2O can be dissociated into its constituents O and H at specific vacancy defects of single-layer MoS 2 honeycomb structure, which subsequently are bound to fourfolded Mo and twofolded S atoms surrounding the vacancy, respectively. This exothermic and spontaneous process occurs, since the electronegativity and ionization energy of Mo are smaller than those of H. Once desorbed from twofolded S atoms, H atoms migrate readily on the MoS 2 surface and eventually form free H 2 molecules to be released from the surface. Present results are critical for acquiring clean and sustainable energy from hydrogen. © 2012 American Physical Society.
      Permalink
      http://hdl.handle.net/11693/21476
      Published Version (Please cite this version)
      http://dx.doi.org/10.1103/PhysRevB.85.195410
      Collections
      • Department of Physics 2299
      • Institute of Materials Science and Nanotechnology (UNAM) 1775
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