The effect of oxygen vacancies on water wettability of a ZnO surface.

  title={The effect of oxygen vacancies on water wettability of a ZnO surface.},
  author={Han Hu and Hai‐Feng Ji and Ying Sun},
  journal={Physical chemistry chemical physics : PCCP},
  volume={15 39},
  • Han Hu, H. Ji, Ying Sun
  • Published 17 September 2013
  • Materials Science, Medicine
  • Physical chemistry chemical physics : PCCP
In this study, the effect of oxygen vacancies on the water wettability of a hydrated ZnO(100) surface has been examined via molecular dynamics simulations with a reactive force field (ReaxFF). The results show that the oxygen vacancies on the ZnO surface change the structures of the ZnO surface and subsequently its water adsorption capability. While a 1 : 1 ratio of water to hydroxyl is observed for a water monolayer absorbed on ZnO(100) without oxygen vacancies, additional water adsorption as… 
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