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  • Billinge, Simon J. L.  (2)
  • Unknown  (2)
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  • 1
    Online Resource
    Online Resource
    Modelling and validation of particle size distributions of supported nanoparticles using the pair distribution function technique
    International Union of Crystallography (IUCr) ; 2017
    In:  Journal of Applied Crystallography Vol. 50, No. 3 ( 2017-06-01), p. 741-748
    Details
    In: Journal of Applied Crystallography, International Union of Crystallography (IUCr), Vol. 50, No. 3 ( 2017-06-01), p. 741-748
    Abstract: The particle size of supported catalysts is a key characteristic for determining structure–property relationships. It is a challenge to obtain this information accurately and in situ using crystallographic methods owing to the small size of such particles ( 〈 5 nm) and the fact that they are supported. In this work, the pair distribution function (PDF) technique was used to obtain the particle size distribution of supported Pt catalysts as they grow under typical synthesis conditions. The PDF of Pt nanoparticles grown on zeolite X was isolated and refined using two models: a monodisperse spherical model (single particle size) and a lognormal size distribution. The results were compared and validated using scanning transmission electron microscopy (STEM) results. Both models describe the same trends in average particle size with temperature, but the results of the number-weighted lognormal size distributions can also accurately describe the mean size and the width of the size distributions obtained from STEM. Since the PDF yields crystallite sizes, these results suggest that the grown Pt nanoparticles are monocrystalline. This work shows that refinement of the PDF of small supported monocrystalline nanoparticles can yield accurate mean particle sizes and distributions.
    Type of Medium: Online Resource
    ISSN: 1600-5767
    URL: Article
    DOI: 10.1107/S1600576717003715
    Language: Unknown
    Publisher: International Union of Crystallography (IUCr)
    Publication Date: 2017
    detail.hit.zdb_id: 2020879-0
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  • 2
    Online Resource
    Online Resource
    Structure-mining: screening structure models by automated fitting to the atomic pair distribution function over large numbers of models
    International Union of Crystallography (IUCr) ; 2020
    In:  Acta Crystallographica Section A Foundations and Advances Vol. 76, No. 3 ( 2020-05-01), p. 395-409
    Details
    In: Acta Crystallographica Section A Foundations and Advances, International Union of Crystallography (IUCr), Vol. 76, No. 3 ( 2020-05-01), p. 395-409
    Abstract: A new approach is presented to obtain candidate structures from atomic pair distribution function (PDF) data in a highly automated way. It fetches, from web-based structural databases, all the structures meeting the experimenter's search criteria and performs structure refinements on them without human intervention. It supports both X-ray and neutron PDFs. Tests on various material systems show the effectiveness and robustness of the algorithm in finding the correct atomic crystal structure. It works on crystalline and nanocrystalline materials including complex oxide nanoparticles and nanowires, low-symmetry and locally distorted structures, and complicated doped and magnetic materials. This approach could greatly reduce the traditional structure searching work and enable the possibility of high-throughput real-time auto-analysis PDF experiments in the future.
    Type of Medium: Online Resource
    ISSN: 2053-2733
    URL: Article
    URL: Article
    DOI: 10.1107/S2053273320002028
    DOI: 10.1107/S2053273320002028/vk5039sup1.zip
    Language: Unknown
    Publisher: International Union of Crystallography (IUCr)
    Publication Date: 2020
    detail.hit.zdb_id: 2020844-3
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