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Meeting Abstract

Impact of the vapour pressure of water on the equilibrium shape of ZnO nanoparticles: An ab-initio study

MPS-Authors
/persons/resource/persons136331

Kenmoe,  Stephane
Atomistic Modelling in Interface Science, Interface Chemistry and Surface Engineering, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

/persons/resource/persons125433

Todorova,  Mira
Electrochemistry and Corrosion, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

/persons/resource/persons125054

Biedermann,  Paul Ulrich
Atomistic Modelling, Interface Chemistry and Surface Engineering, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

/persons/resource/persons125293

Neugebauer,  Jörg
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

External Resource

http://absimage.aps.org/image/MAR14/MWS_MAR14-2013-002816.pdf
(Supplementary material)

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Citation

Kenmoe, S., Todorova, M., Biedermann, P. U., & Neugebauer, J. (2014). Impact of the vapour pressure of water on the equilibrium shape of ZnO nanoparticles: An ab-initio study. In APS March Meeting 2014, abstract #Q2.009.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-493E-D
Abstract
ZnO powders and nanoparticles are used as
catalysts and have potential applications in gas-sensing and solar energy conversion.
A fundamental understanding of the exposed crystal facets, their surface chemistry
and stability as function of environmental conditions is essential for rational design
and improvement of synthesis and properties. Using density-functional theory cal-
culations we study the adsorption of water on the non-polar low-index (1010) and
(1120) surfaces of ZnO. Observing both molecular and dissociative H2O adsorption,
we analyse the contributions of water-surface and water-water interactions to the
energies of the stable structure. Based on this insight we compute and analyse
the impact of water adsorption on surface energies and the equilibrium shape of
nanoparticles in a humid environment.