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X-ray spectroscopy to understand functional materials: instrumentation, applications, data analysis
Edited by E. Borfecchia, K. A. Lomachenko and K. Kvashnina
Synchrotron-based X-ray spectroscopy currently represents an essential tool to disclose the structural and physico-chemical properties of advanced materials and to track their response relevant to the target functional applications. This virtual issue of Journal of Synchrotron Radiation contains invited contributions focusing on the key role of X-ray spectroscopy to understand functional materials, emphasizing recent advances in methods, applications, and data analysis.
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Cover illustration: Carlo Lamberti, to whom this virtual special issue is dedicated.
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Foreword to the virtual focused issue of Journal of Synchrotron Radiation on X-ray spectroscopy to understand functional materials: instrumentation, applications, data analysis.
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This study presents iterative Bragg peak removal with automatic intensity correction (IBR-AIC) for X-ray absorption spectroscopy (XAS), a new method targeting Bragg peak interference in the analysis of crystalline materials. Merging experimental techniques with sophisticated post-processing, which includes an iterative algorithm for scaling absorption coefficients and eliminating Bragg peaks, this approach demonstrates significant promise in improving the quality of XAS data for these materials.
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Normalization of XANES data to the spectral area is shown to be a viable normalization method with an error of a few percent as evaluated by comparison with calculated spectra and spectra normalized to the edge-jump.
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Full-field hyperspectral X-ray absorption spectroscopy imaging implemented at a quick-EXAFS beamline offers the capability to add micrometre-scale information to second time resolution for operando monitoring of functional materials under process conditions.
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An in situ approach to generate photocatalysts using a custom-made photocatalytic cell allowed, by synchrotron-based X-ray absorption spectroscopy, the different stages of Pd nucleation onto TiO2 samples to be followed yielding a highly homogeneous distribution of 1 nm palladium nanoparticles.
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Machine-learning methodology improves the sensitivity of XANES spectra to metal–metal bond distances in a bridged configuration.
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Operando XANES analysis assisted by machine learning, spectral decomposition approaches and DFT modelling is employed to shed light on the speciation of Co and N co-doped carbon catalyst during electrocatalytic CO2 conversion.
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The RefXAS database under DAPHNE4NFDI enables users to access quality-controlled, curated X-ray absorption spectra of references along with important metadata and to share their data with the research community in easy steps.
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Operando high-resolution X-ray absorption spectroscopy of BiVO4 photoanodes was performed in an electrochemical cell at both cation absorption edges. Small but significant variations of the spectra induced by electrochemical polarization were detected which were interpreted in terms of changes in the occupation of electronic states.
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The K and L3 X-ray absorption near-edge structures of Rh and Pd compounds are compared.
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Ab initio molecular dynamics has been used to study the structure of a WSe2 multilayer deposited on silicon.