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Adsorption of H2O and O2 molecules on ZnO surface: Effects of Zn and O vacancies

Artem Maksov
Bredesen Center, University of Tennessee

This page demonstrates geometry optimization and MD simulation for 2 ps at 300K of the adsorption of a single water molecule on zinc oxide (100) surface with a surface zinc vacancy using ReaxFF potential. Zinc vacancy results in water molecule desorption from intial site and re-adsorption on a more favorable site. The inital lattice with one molecule was expanded periodically due to molcule crossing the box boundaries. 1

Interactive Structure


Color Legend:

  • blue = zinc
  • red = oxygen
  • white = hydrogen

References

1. Raymand, D., et al., Water adsorption on stepped ZnO surfaces from MD simulation. Surface Science 604(9-10), p. 741-752. (2010), doi: 10.1016/j.susc.2009.12.012

posted: April 2016.
updated: April 2016.