Change search
ReferencesLink to record
Permanent link

Direct link
Reactive wetting properties of TiO2 nanoparticles predicted by ab initio molecular dynamics simulations
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Number of Authors: 3
2016 (English)In: Nanoscale, ISSN 2040-3364, E-ISSN 2040-3372, Vol. 8, no 27, 13385-13398 p.Article in journal (Refereed) Published
Abstract [en]

Small-sized wet TiO2 nanoparticles have been investigated by ab initio molecular dynamics simulations. Chemical and physical adsorption of water on the TiO2-water interface was studied as a function of water content, ranging from dry nanoparticles to wet nanoparticles with monolayer coverage of water. The surface reactivity was shown to be a concave function of water content and driven by surface defects. The local coordination number at the defect was identified as the key factor to decide whether water adsorption proceeds through dissociation or physisorption on the surface. A consistent picture of TiO2 nanoparticle wetting at the microscopic level emerges, which corroborates existing experimental data and gives further insight into the molecular mechanisms behind nanoparticle wetting. These calculations will facilitate the engineering of metal oxide nanoparticles with a controlled catalytic water activity.

Place, publisher, year, edition, pages
2016. Vol. 8, no 27, 13385-13398 p.
National Category
Chemical Sciences Nano Technology Materials Engineering Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-132608DOI: 10.1039/c6nr02791aISI: 000379489000032PubMedID: 27341183OAI: oai:DiVA.org:su-132608DiVA: diva2:955735
Available from: 2016-08-26 Created: 2016-08-17 Last updated: 2016-08-26Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textPubMed

Search in DiVA

By author/editor
Brandt, Erik G.Agosta, LorenzoLyubartsev, Alexander P.
By organisation
Department of Materials and Environmental Chemistry (MMK)
In the same journal
Nanoscale
Chemical SciencesNano TechnologyMaterials EngineeringPhysical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 3 hits
ReferencesLink to record
Permanent link

Direct link