Water adsorption beyond monolayer coverage on ZnO surfaces and nanoclusters

David Raymand; Tomas Edvinsson; Daniel Spångberg; Adri van Duin; Kersti Hermansson

doi:10.1117/12.795337

9 September 2008 Water adsorption beyond monolayer coverage on ZnO surfaces and nanoclusters

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

Proceedings Volume 7044, Solar Hydrogen and Nanotechnology III; 70440E (2008) https://doi.org/10.1117/12.795337
Event: Solar Energy + Applications, 2008, San Diego, California, United States

Abstract

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.

Citation Download Citation

David Raymand, Tomas Edvinsson, Daniel Spångberg, Adri van Duin, and Kersti Hermansson "Water adsorption beyond monolayer coverage on ZnO surfaces and nanoclusters", Proc. SPIE 7044, Solar Hydrogen and Nanotechnology III, 70440E (9 September 2008); https://doi.org/10.1117/12.795337

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available