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

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 DPG Spring Meeting 2014, Abstract: O50.6.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0028-495E-5 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0028-4963-8
Genre: Meeting Abstract

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 Creators:
Kenmoe, Stephane1, Author              
Todorova, Mira2, Author              
Biedermann, Paul Ulrich3, Author              
Neugebauer, Jörg2, Author              
Affiliations:
1Atomistic Modelling in Interface Science, Interface Chemistry and Surface Engineering, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863351              
2Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              
3Atomistic Modelling, Interface Chemistry and Surface Engineering, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863350              

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 Abstract: ZnO powders and nanoparticles are used as catalysts and have potential applications in gas-sensing and solar energy conversion. A fundamental understanding ofthe 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 calculations we study the adsorption of water on the non-polar low-index (10-10) and (11-20) 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 equlibrium shape of nanoparticles in a humid environment.

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Language(s): eng - English
 Dates: 2014
 Publication Status: Published in print
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Title: DPG Spring Meeting 2014
Place of Event: Dresden, Germany
Start-/End Date: 2014-03-30 - 2015-04-04

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Title: DPG Spring Meeting 2014, Abstract: O50.6
Source Genre: Proceedings
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