English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  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 APS March Meeting 2014, abstract #Q2.009.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0028-493E-D Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0028-4959-F
Genre: Meeting Abstract

Files

show Files

Locators

show
hide
Description:
-

Creators

show
hide
 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              

Content

show
hide
Free keywords: -
 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.

Details

show
hide
Language(s): eng - English
 Dates: 2014-03
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: Other: BAPS.2014.MAR.Q2.9
Other: 2014APS..MAR.Q2009K
 Degree: -

Event

show
hide
Title: APS March Meeting 2014
Place of Event: Denver, CO, USA
Start-/End Date: 2014-03-03 - 2014-03-07

Legal Case

show

Project information

show

Source 1

show
hide
Title: APS March Meeting 2014, abstract #Q2.009
Source Genre: Proceedings
 Creator(s):
Affiliations:
Publ. Info: -
Pages: - Volume / Issue: - Sequence Number: - Start / End Page: - Identifier: -