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<https://discovery.ucl.ac.uk/id/eprint/10205179> <http://purl.org/dc/terms/title> "Development and Applications of Diffraction Anomalous Fine Structure: Extracting Site-Specific X-ray Absorption Spectra of Functional Oxides"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10205179> <http://purl.org/ontology/bibo/abstract> "This thesis presents the development and applications of the Diffraction Anomalous Fine Structure (DAFS) technique for determining the site-specific structural\r\nproperties of a given metal ion. A graphical user interface has been developed to\r\nextract anomalous scattering factors f’ and f” from powder samples, based on an\r\niterative Kramers-Kronig algorithm described in the literature [ ¨ 1], [2], to improve\r\nDAFS ’user-friendliness’. XAS extracted from DAFS are further processed using\r\ntypical XAS analysis software [3].\r\nIn the first instance, the optimal XRD data collection procedure was investigated using different detector systems, across a given absorption edge and data\r\ncollected using the Pilatus detector was found to be superior. Fe3O4, which has both\r\ntetrahedral and octahedral environments located in different crystallographic sites,\r\nwas used to test the validity of the DAFS measurement. The investigation showed\r\nthat the conventional XAS data could be represented by a linear combination of\r\nthe individual site contributions extracted from DAFS. Further studies on ZnFe2O4\r\nrevealed the presence of Zn2+ ions in both crystallographic sites, with the tetrahedral\r\nsite dominating the sample. Zn2+ ions doped in ZrO2, a prominent CO2 hydrogenation catalyst, was investigated by collecting diffraction data across the Zn K-edge\r\nto understand the nature of Zn incorporation. Reflections in the XRD pattern of\r\ntetragonal ZrO2 were used to extract the DAFS, and it clearly shows that Zn2+ ions\r\nare substituted into Zr4+ sites. Further XANES simulations using oxygen-deficient\r\nstructures support the presence of oxygen vacancies. Finally, directional anisotropy\r\nin the growth of nanocrystalline ZnO prepared from the decomposition of Zinc\r\nperoxide was investigated using two prominent reflections in the XRD data, and extracted DAFS was again analysed via conventional XAS analysis procedures.\r\nThis project has established a method to simplify the DAFS measurement at a\r\nconventional XAS beamline. Furthermore, the computational analysis procedures\r\ngenerated as part of this work are also presented with the hope that DAFS will\r\nbecome a more widely utilised structural technique in synchrotron light sources\r\nworldwide"^^<http://www.w3.org/2001/XMLSchema#string> .
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