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Sintering Rate and Mechanism of TiO2 Nanoparticles by Molecular Dynamics.

ABSTRACT: Titania is the dominant white pigment and photocatalytic material, a key component of sunscreens and has promising applications in photovoltaics and sensors of organic vapors. The growth of TiO2 nanoparticles by sintering, the critical step during their large scale manufacture and processing, is elucidated and quantified by molecular dynamics. Highly mobile ions from the particle surface fill in the initially concave space between nanoparticles (surface diffusion) forming the final, fully-coalesced, spherical-like particle with minimal displacement of inner Ti and O ions (grain boundary diffusion) revealing also the significance and sequence of these two sintering mechanisms of TiO2. A sintering rate for TiO2 nanoparticles is extracted that is much faster than that in the literature but nicely converges to it for increasing particle size.

SUBMITTER: Buesser B

PROVIDER: S-EPMC3667479 | biostudies-literature | 2011 Jun

REPOSITORIES: biostudies-literature

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Sintering Rate and Mechanism of TiO<sub>2</sub> Nanoparticles by Molecular Dynamics.

Buesser B B Gröhn A J AJ Pratsinis S E SE

The journal of physical chemistry. C, Nanomaterials and interfaces 20110601 22

Titania is the dominant white pigment and photocatalytic material, a key component of sunscreens and has promising applications in photovoltaics and sensors of organic vapors. The growth of TiO<sub>2</sub> nanoparticles by sintering, the critical step during their large scale manufacture and processing, is elucidated and quantified by molecular dynamics. Highly mobile ions from the particle surface fill in the initially concave space between nanoparticles (surface diffusion) forming the final, f ...[more]

PMID: 23730400

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Project description:Copper-doped TiO2 was prepared with a sol-gel chemical method. Various concentrations (3, 6, and 9 wt%) of Cu dopant were employed. Several techniques were implemented to assess the structural, optical, morphological and chemical properties of the synthesized samples. Evaluation of elemental composition using SEM-EDS and XRF techniques showed the presence of dopant element in the prepared samples. XRD analysis confirmed the presence of anatase (TiO2) phase with interstitial doping. Incorporation of dopant was observed to enhance the crystallinity and increase the crystallite size of the synthesized products. SAED profiles revealed a high degree of crystallinity in the prepared specimens, which was also evident in the XRD spectra. Optical properties studied using UV-vis spectroscopy depicted a shift of the maximum absorption to the visible region (redshift) that signified a reduction in the band gap energy of Cu-doped TiO2 samples. Examination of morphological features with scanning and high-resolution transmission electron microscopes revealed the formation of spherical nanoparticles with a tendency to agglomerate with increasing dopant concentration. Molecular vibrations and the formation of Ti-O-Ti bonds were revealed through FTIR spectra. PL spectroscopy recorded the trapping efficiency and migration of charge carriers, which exhibited electron-hole recombination behavior. Doped nanostructures showed enhanced bactericidal performance and synergism against S. aureus and E. coli. In summary, Cu-doped TiO2 nanostructures were observed to impede bacteria effectively, which is deemed beneficial in overcoming ailments caused by pathogens such as microbial etiologies. Furthermore, molecular docking analysis was conducted to study the interaction of Cu-doped TiO2 nanoparticles with multiple proteins namely β-lactamase (binding score: -4.91 kcal mol-1), ddlB (binding score: -5.67 kcal mol-1) and FabI (binding score: -6.13 kcal mol-1) as possible targets with active site residues. Dye degradation/reduction of control and Cu-doped samples were studied through absorption spectroscopy. The obtained outcomes of the performed experiment indicated that the photocatalytic activity of Cu-TiO2 enhanced with increasing dopant concentration, which is thought to be due to a decreased rate of electron-hole pair recombination. Consequently, it is suggested that Cu-TiO2 can be exploited as an effective candidate for antibacterial and dye degradation applications.

Dataset Information

Sintering Rate and Mechanism of TiO2 Nanoparticles by Molecular Dynamics.

Publications

Sintering Rate and Mechanism of TiO<sub>2</sub> Nanoparticles by Molecular Dynamics.

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