Shape-controlling effects of hydrohalic and carboxylic acids in TiO2 nanoparticle synthesis

Abstract

Paper published as part of the special topic on Oxide Chemistry and Catalysis Note: This paper is part of the JCP Special Topic on Oxide Chemistry and Catalysis. ARTICLES YOU MAY BE INTERESTED INAdsorption and reaction of methanol on Fe 3 O 4 (001)

First-Principles Modeling of Oxygen-Deficient Anatase TiO2 Nanoparticles

“…Our nanoparticle models show encouraging agreement with experimental observations, but there are still other open questions. For example, we have only considered an isolated Wulff construction nanoparticle but, depending on growth conditions, anatase nanoparticles can take a wide range of morphologies, , which may exhibit different size-dependent properties regarding reduction and charge trapping. Additionally, adsorption at the surface is important to photocatalytic processes and further investigation into how the presence of nanoparticle features such as edges and vertices changes the behavior of adsorbed species would be valuable.…”

Mechanical properties of TiO2/carboxylic-acid interfaces from first-principles calculations

“…As mentioned before, this also corresponds to the energetically most favourable configurations for larger carboxylic acids on TiO 2 surfaces. 15,[19][20][21][22][23][24][25] The strain of the sandwich model in Fig. 2 is technically defined as…”

“…In each model, a dicarboxylic acid molecule with a chain of six carbon atoms connects two surface slabs of one of the three most relevant facets {101}, {001}, and {100}. Based on our prior studies, 15,19,20 and similar results from other groups, [21][22][23][24][25] the bi-dentate (bd) and mono-dentate (md) adsorption modes are considered. Two modifications of the carboxylic acid, one with only C-C single bonds (sb) and one with a CvC double bond (db) in the center of the molecule, are studied for the monodentate adsorption mode to analyse whether a change in stiffness of the molecular backbone influences the mechanical properties of the interface.…”

Facet‐Dependent Interfacial and Photoelectrochemical Properties of TiO2 Nanoparticles

“…[ 30 ] It has been shown that different halogens and ions tend to adsorb with different strength at different facets which allow for the shape control of the TiO 2 nanoparticles. [ 31 ]…”

“…[30] It has been shown that different halogens and ions tend to adsorb with different strength at different facets which allow for the shape control of the TiO 2 nanoparticles. [31] The reactivity of certain facets of anatase TiO 2 nanocrystal toward several photoinduced reactions such as water oxidation is related to the types and density of the undercoordinated atoms, and charges (holes or electrons). [17,21,32] The change in coordination results in variation in the position of the Fermi level or flat band potential relative to the reaction.…”