Journal ArticleDOI
SIXpack: A Graphical user interface for XAS analysis using IFEFFIT
TLDR
Sam's Interface for XAS analysis Package (SIXPack) as discussed by the authors is a graphical user interface that allows users simple manipulation and analysis of data, which is particularly useful for analysis of geochemical and environmental systems.Abstract:
SIXPack (Sam's Interface for XAS analysis Package), a graphical user interface that allows users simple manipulation and analysis of data, is presented. The modules of SIXPack allow users to: (1) load, calibrate, and average raw data files; (2) perform background subtractions; (3) perform principal component analysis and target transforms; (4) perform least squares fitting of data to standards and functions; (5) perform EXAFS fitting to FEFF phase and amplitude files; (6) create single scattering FEFF phase and amplitude files using a periodic table interface. Novel features of the program allow for the fitted correction of XANES spectra due to self-absorption effects in unknown matrices, which is particularly useful for analysis of geochemical and environmental systems. The core of the XAS analysis routine uses IFEFFIT. SIXPack is developed in Python, is installable across many operating systems and platforms, and is freely available with an Open Source license.read more
Citations
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Journal ArticleDOI
Identification of Highly Active Fe Sites in (Ni,Fe)OOH for Electrocatalytic Water Splitting
Daniel Friebel,Mary W. Louie,Mary W. Louie,Michal Bajdich,Kai E. Sanwald,Kai E. Sanwald,Yun Cai,Yun Cai,Anna M. Wise,Mu Jeng Cheng,Mu Jeng Cheng,Dimosthenis Sokaras,Tsu-Chien Weng,Roberto Alonso-Mori,Ryan C. Davis,John R. Bargar,Jens K. Nørskov,Anders Nilsson,Anders Nilsson,Alexis T. Bell,Alexis T. Bell +20 more
TL;DR: It is established that Fe(3+) in Ni(1-x)Fe(x)OOH occupies octahedral sites with unusually short Fe-O bond distances, induced by edge-sharing with surrounding [NiO6] octahedra, which results in near optimal adsorption energies of OER intermediates and low overpotentials at Fe sites.
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Reactivity of Surface Species in Heterogeneous Catalysts Probed by In Situ X-ray Absorption Techniques
TL;DR: (Article begins on next page)
Journal ArticleDOI
Sulfidation Processes of PVP-Coated Silver Nanoparticles in Aqueous Solution: Impact on Dissolution Rate
Clément Levard,Clément Levard,Brian C. Reinsch,Brian C. Reinsch,F. Marc Michel,F. Marc Michel,Camella Oumahi,Gregory V. Lowry,Gregory V. Lowry,Gordon E. Brown,Gordon E. Brown,Gordon E. Brown +11 more
TL;DR: The decrease of dissolution rate as a function of sulfide exposure may strongly limit Ag-NPs toxicity since released Ag⁺ ions are known to be a major factor in the toxicity of Ag- NPs.
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Size-Controlled Dissolution of Organic-Coated Silver Nanoparticles
Rui Ma,Rui Ma,Clément Levard,Clément Levard,Stella M. Marinakos,Yingwen Cheng,Jie Liu,F. Marc Michel,F. Marc Michel,F. Marc Michel,Gordon E. Brown,Gregory V. Lowry,Gregory V. Lowry +12 more
TL;DR: Analysis of XAFS, X-ray scattering, and PDFs confirm that the lattice parameter, a, of the fcc crystal structure of Ag NPs did not change with particle size for AgNPs as small as 6 nm, indicating the absence of lattice strain.
Journal ArticleDOI
Properties of Fe-Organic Matter Associations via Coprecipitation versus Adsorption
TL;DR: This study compared the properties of Fe-OM complexes formed from adsorption (reaction of OM to postsynthesis ferrihydrite) versus coprecipitation (formation of Fe solids in the presence of OM), helping to understand C and Fe cycling in the natural environments with periodically fluctuating redox conditions.
References
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Journal ArticleDOI
Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure
TL;DR: In this paper, a selfconsistent real-space multiple-scattering (RSMS) approach for calculations of x-ray-absorption near-edge structure (XANES) is presented and implemented in an ab initio code applicable to arbitrary aperiodic or periodic systems.
Journal ArticleDOI
IFEFFIT: interactive XAFS analysis and FEFF fitting.
TL;DR: The core algorithms of AUTOBK and FEFFIT have been combined with general data manipulation and interactive graphics into a single package, IFEFFIT, and a Graphical User Interface for rapid 'online' data analysis is demonstrated.
Journal ArticleDOI
Multiple-scattering calculations of x-ray-absorption spectra
TL;DR: A high-order multiple-scattering approach to the calculation of polarized x-ray-absorption spectra, which includes both x- Ray- absorption fine structure and x-Ray- absorption near-edge structure, is presented.
Journal ArticleDOI
Determination of the number of factors and the experimental error in a data matrix
Journal ArticleDOI
Quantitative Speciation of Heavy Metals in Soils and Sediments by Synchrotron X-ray Techniques
TL;DR: In this article, the authors present the most catastrophic actual examples of the second type, where a modification of the chemistry of deep sediment layers by intensive well drillings and pumping of drinking water has led to vast arsenic remobilization and poisoning of ecosystems.
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