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

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Dipartimento di Scienza e Alta Tecnologia, To.Sca.Lab & INSTM, Università dell’Insubria, via Valleggio 11, 22100 Como, Italy
2
SLS, Laboratory for Synchrotron Radiation-Condensed Matter, Paul Scherrer Institut, 5232 Villigen, Switzerland
3
Istituto di Cristallografia & To.Sca.Lab., Consiglio Nazionale delle Ricerche, via Valleggio 11, 22100 Como, Italy
*
Authors to whom correspondence should be addressed.
Nanomaterials 2020, 10(4), 743; https://doi.org/10.3390/nano10040743
Received: 6 March 2020 / Revised: 30 March 2020 / Accepted: 9 April 2020 / Published: 13 April 2020
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. View Full-Text
Keywords: titania; photocatalyst; nanocrystal morphology; Debye scattering equation; synchrotron X-ray diffraction titania; photocatalyst; nanocrystal morphology; Debye scattering equation; synchrotron X-ray diffraction
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Bertolotti, F.; Vivani, A.; Moscheni, D.; Ferri, F.; Cervellino, A.; Masciocchi, N.; Guagliardi, A. Structure, Morphology, and Faceting of TiO2 Photocatalysts by the Debye Scattering Equation Method. The P25 and P90 Cases of Study. Nanomaterials 2020, 10, 743.

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