Please use this identifier to cite or link to this item: https://doi.org/10.15480/882.2657
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dc.contributor.authorSellschopp, Kai-
dc.contributor.authorHeckel, Wolfgang-
dc.contributor.authorGäding, Johannes-
dc.contributor.authorSchröter, Clemens Jasper-
dc.contributor.authorHensel, Andreas-
dc.contributor.authorVossmeyer, Tobias-
dc.contributor.authorWeller, Horst-
dc.contributor.authorMüller, Stefan-
dc.contributor.authorFeldbauer, Gregor B.-
dc.date.accessioned2020-02-14T08:32:17Z-
dc.date.available2020-02-14T08:32:17Z-
dc.date.issued2020-02-10-
dc.identifier.citationThe Journal of Chemical Physics 6 (152): 064702 (2020)de_DE
dc.identifier.issn0021-9606de_DE
dc.identifier.urihttp://hdl.handle.net/11420/4920-
dc.description.sponsorshipDeutsche Forschungsgemeinschaft (DFG)de_DE
dc.language.isoende_DE
dc.relation.ispartofThe journal of chemical physicsde_DE
dc.subject.ddc530: Physikde_DE
dc.subject.ddc620: Ingenieurwissenschaftende_DE
dc.titleShape-controlling effects of hydrohalic and carboxylic acids in TiO2 nanoparticle synthesisde_DE
dc.typeArticlede_DE
dc.identifier.doi10.15480/882.2657-
dc.type.diniarticle-
dcterms.DCMITypeText-
tuhh.identifier.urnurn:nbn:de:gbv:830-882.073800-
tuhh.oai.showtruede_DE
tuhh.abstract.englishThe ability to synthesize nanoparticles (NPs), here TiO2, of different shapes in a controlled and reproducible way is of high significance for a wide range of fields including catalysis and materials design. Different NP shapes exhibit variations of emerging facets, and processes such as adsorption, diffusion, and catalytic activity are, in general, facet sensitive. Therefore, NP properties, e.g., the reactivity of NPs or the stability of assembled NPs, depend on their shape. We combine computational modeling based on density functional theory with experimental techniques such as transmission electron microscopy, energy-dispersive x-ray spectroscopy, and x-ray powder diffraction to investigate the ability of various adsorbates, including hydrohalic and carboxylic acids, to influence NP shape. This approach allows us to identify mechanisms stabilizing specific surface facets and thus to predict NP shapes using computational model systems and to experimentally characterize the synthesized NPs in detail. Shape-controlled anatase TiO2 NPs are synthesized here in agreement with the calculations in platelet and bi-pyramidal shapes by employing different precursors. The importance of the physical conditions and chemical environment during synthesis, e.g., via competitive adsorption or changes in the chemical potentials, is studied via ab initio thermodynamics, which allows us to set previous and new results in a broader context and to highlight potentials for additional synthesis routes and NP shapes.de_DE
tuhh.publisher.doi10.1063/1.5138717-
tuhh.publication.instituteKeramische Hochleistungswerkstoffe M-9de_DE
tuhh.identifier.doi10.15480/882.2657-
tuhh.type.opus(wissenschaftlicher) Artikel-
dc.type.driverarticle-
dc.type.casraiJournal Article-
tuhh.container.issue6de_DE
tuhh.container.volume152de_DE
dc.relation.projectSFB 986: Teilprojekt A4 - Ab-initio basierende Modellierung und Beeinflussung der mechanischen Eigenschaften von Hybridgrenzflächende_DE
dc.rights.nationallicensefalsede_DE
tuhh.container.articlenumber064702de_DE
local.status.inpressfalsede_DE
item.openairetypeArticle-
item.grantfulltextopen-
item.languageiso639-1en-
item.fulltextWith Fulltext-
item.cerifentitytypePublications-
item.openairecristypehttp://purl.org/coar/resource_type/c_6501-
item.creatorGNDSellschopp, Kai-
item.creatorGNDHeckel, Wolfgang-
item.creatorGNDGäding, Johannes-
item.creatorGNDSchröter, Clemens Jasper-
item.creatorGNDHensel, Andreas-
item.creatorGNDVossmeyer, Tobias-
item.creatorGNDWeller, Horst-
item.creatorGNDMüller, Stefan-
item.creatorGNDFeldbauer, Gregor B.-
item.creatorOrcidSellschopp, Kai-
item.creatorOrcidHeckel, Wolfgang-
item.creatorOrcidGäding, Johannes-
item.creatorOrcidSchröter, Clemens Jasper-
item.creatorOrcidHensel, Andreas-
item.creatorOrcidVossmeyer, Tobias-
item.creatorOrcidWeller, Horst-
item.creatorOrcidMüller, Stefan-
item.creatorOrcidFeldbauer, Gregor B.-
crisitem.author.deptKeramische Hochleistungswerkstoffe M-9-
crisitem.author.deptKeramische Hochleistungswerkstoffe M-9-
crisitem.author.deptMolekulardynamische Simulation weicher Materie M-EXK2-
crisitem.author.deptKeramische Hochleistungswerkstoffe M-9-
crisitem.author.deptKeramische Hochleistungswerkstoffe M-9-
crisitem.author.orcid0000-0002-0003-2075-
crisitem.author.orcid0000-0002-4690-2849-
crisitem.author.orcid0000-0001-9201-6883-
crisitem.author.orcid0000-0001-9738-3826-
crisitem.author.orcid0000-0003-2967-6955-
crisitem.author.orcid0000-0002-9327-0450-
crisitem.author.parentorgStudiendekanat Maschinenbau-
crisitem.author.parentorgStudiendekanat Maschinenbau-
crisitem.author.parentorgStudiendekanat Maschinenbau-
crisitem.author.parentorgStudiendekanat Maschinenbau-
crisitem.author.parentorgStudiendekanat Maschinenbau-
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