Dataset Information

Structure, Morphology, and Faceting of TiO2 Photocatalysts by the Debye Scattering Equation Method. The P25 and P90 Cases of Study.

ABSTRACT: Characterization of functional nanocrystalline materials in terms of quantitative determination of size, size dispersion, type, and extension of exposed facets still remains a challenging task. This is particularly the case of anisotropically shaped nanocrystals (NCs) like the TiO2 photocatalysts. Here, commercially available P25 and P90 titania nanopowders have been characterized by wide-angle X-ray total scattering techniques. Synchrotron data were modelled by the reciprocal space-based Debye scattering equation (DSE) method using atomistic models of NC populations (simultaneously carrying atomic and nanoscale structural features) for both anatase and rutile phases. Statistically robust descriptors are provided of size, morphology, and {101} vs. {001} facet area of truncated tetragonal bipyramids for anatase, jointly to polymorph quantification. The effects of using the proper NC shape on the X-ray diffraction pattern are analyzed in depth through DSE simulations by considering variable bipyramid aspect ratios (resulting in different {101} vs. {001} surface) and relative dispersion in a bivariate manner. We demonstrate that using prismatic NCs having equal volume and aspect ratio as bipyramids provides reasonably accurate sizes and {101} and {001} surface areas of the parent morphology.

SUBMITTER: Bertolotti F

PROVIDER: S-EPMC7221600 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature

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Publications

Structure, Morphology, and Faceting of TiO<sub>2</sub> Photocatalysts by the Debye Scattering Equation Method. The P25 and P90 Cases of Study.

Bertolotti Federica F Vivani Anna A Moscheni Daniele D Ferri Fabio F Cervellino Antonio A Masciocchi Norberto N Guagliardi Antonietta A

Nanomaterials (Basel, Switzerland) 20200413 4

Characterization of functional nanocrystalline materials in terms of quantitative determination of size, size dispersion, type, and extension of exposed facets still remains a challenging task. This is particularly the case of anisotropically shaped nanocrystals (NCs) like the TiO<sub>2</sub> photocatalysts. Here, commercially available P25 and P90 titania nanopowders have been characterized by wide-angle X-ray total scattering techniques. Synchrotron data were modelled by the reciprocal space-b ...[more]

PMID: 32295052

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Project description:Microstructure-based design of materials requires an atomic level understanding of the mechanisms underlying structure-dependent properties. Methods for analyzing either the traditional diffraction profile or the pair distribution function (PDF) differ in how the information is accessed and in the approximations usually applied. Any variation of structural and microstructural features over the whole sample affects the Bragg peaks as well as any diffuse scattering. Accuracy of characterization relies, therefore, on the reliability of the analysis methods. Methods based on Bragg's law investigate the diffraction peaks in the intensity plot as distinct pieces of information. This approach reaches a limitation when dealing with disorder scenarios that do not conform to such a peak-by-peak basis. Methods based on the Debye scattering equation (DSE) are, otherwise, well suited to evaluate the scattering from a disordered phase but the structure information is averaged over short-range distances usually accessed by experiments. Moreover, statistical reliability is usually sacrificed to recover some of the computing-efficiency loss compared with traditional line-profile-analysis methods. Here, models based on Bragg's law are used to facilitate the computation of a whole PDF and then model powder-scattering data via the DSE. Models based on Bragg's law allow the efficient solution of the dispersion of a crystal's properties in a powder sample with statistical reliability, and the PDF provides the flexibility of the DSE. The whole PDF is decomposed into the independent directional components, and the number of atom pairs separated by a given distance is statistically estimated using the common-volume functions. This approach overcomes the need for an atomistic model of the material sample and the computation of billions of pair distances. The results of this combined method are in agreement with the explicit solution of the DSE although the computing efficiency is comparable with that of methods based on Bragg's law. Most importantly, the method exploits the strengths and different sensitivities of the Bragg and Debye theories.

Dataset Information

Structure, Morphology, and Faceting of TiO2 Photocatalysts by the Debye Scattering Equation Method. The P25 and P90 Cases of Study.

Publications

Structure, Morphology, and Faceting of TiO<sub>2</sub> Photocatalysts by the Debye Scattering Equation Method. The P25 and P90 Cases of Study.

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