Water adsorption beyond monolayer coverage on ZnO surfaces and nanoclusters

David Raymand, Tomas Edvinsson, Daniel Spångberg, Adri Van Duin, Kersti Hermansson

Research output: Chapter in Book/Report/Conference proceedingConference contribution

6 Scopus citations


The surface structures of ZnO surfaces and ZnO nanoparticles, with and without water, were studied with a reactive force field (FF) within the ReaxFF framework, and molecular dynamics (MD) simulations. The force field parameters were fitted to a training set of data points (energies, geometries, charges) derived from quantum-mechanical B3LYP calculations. The ReaxFF model predicts structures and reactions paths at a fraction of the computational cost of the quantum-mechanical calculations. Our simulations give the following results for the (10-10) surface. (i) The alternating H-bond pattern of Meyer et al. for one monolayer coverage is reproduced and maintained at higher temperatures. (ii) Coverages beyond one water monolayer enhances ZnO hydroxylation at the expense of ZnO hydration. (iii) This is achieved through an entirely new H-bond pattern mediated via the water molecules in the second layer above the ZnO surface. (iv) During a desorption process, the desorption rate slows significantly when two monolayers remain. Simulations of nanoparticles in water suggest that these conclusions are relevant also in the nano case.

Original languageEnglish (US)
Title of host publicationSolar Hydrogen and Nanotechnology III
StatePublished - 2008
EventSolar Hydrogen and Nanotechnology III - San Diego, CA, United States
Duration: Aug 13 2008Aug 14 2008

Publication series

NameProceedings of SPIE - The International Society for Optical Engineering
ISSN (Print)0277-786X


OtherSolar Hydrogen and Nanotechnology III
Country/TerritoryUnited States
CitySan Diego, CA

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Computer Science Applications
  • Applied Mathematics
  • Electrical and Electronic Engineering


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