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Extended X-ray absorption fine structure

About: Extended X-ray absorption fine structure is a research topic. Over the lifetime, 10452 publications have been published within this topic receiving 276744 citations.


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Journal ArticleDOI
TL;DR: The metal K-edge XANES results show that the major charge compensation at the metal site during Li-ion deintercalation is achieved by the oxidation of Ni2+ ions, while the manganese ions and the cobalt ions remain mostly unchanged in the Mn4+ and Co3+ state.
Abstract: In situ hard X-ray absorption spectroscopy (XAS) at metal K-edges and soft XAS at O K-edge and metal L-edges have been carried out during the first charging process for the layered Li1-xCo1/3Ni1/3Mn1/3O2 cathode material. The metal K-edge XANES results show that the major charge compensation at the metal site during Li-ion deintercalation is achieved by the oxidation of Ni2+ ions, while the manganese ions and the cobalt ions remain mostly unchanged in the Mn4+ and Co3+ state. These conclusions are in good agreement with the results of the metal K-edge EXAFS data. Metal L-edge XAS results at different charge states in both the FY and PEY modes show that, unlike Mn and Co ions, Ni ions at the surface are oxidized to Ni3+ during charge, whereas Ni ions in the bulk are further oxidized to Ni4+ during charge. From the observation of O K-edge XAS results, we can conclude that a large portion of the charge compensation during Li-ion deintercalation is achieved in the oxygen site. By comparison to our earlier res...

387 citations

Book
01 Jan 1999
TL;DR: In this article, the Ligand Field Theory and the properties of transition metal complexes are discussed. But the authors do not discuss the applications of these properties in the field of molecular biology.
Abstract: Preface. Contributors, Volume I. Contents, Volume II. Contributors, Volume II. 1. Ligand Field Theory and the Properties of Transition Metal Complexes (A. Lever & E. Solomon). 2. Electron Paramagnetic Resonance Spectroscopy (A. Bencini & D. Gatteschi). 3. Mossbauer Spectroscopy (P. Gutlich & J. Ensling). 4. Polarized Absorption Spectroscopy (M. Hitchman & M. Riley). 5. Luminescence Spectroscopy (T. Brunold & H. Gudel). 6. Laser Spectroscopy (E. Krausz & H. Riesen). 7. IR, Raman, and Resonance Raman Spectroscopy (R. Czernuszewicz & T. Spiro). 8. Photoelectron Spectra of Inorganic and Organometallic Molecules in the Gas Phase using Synchrotron Radiation (G. Bancroft & Y. Hu). 9. X-Ray Absorption Spectroscopy and EXAFS Analysis: The Multiple-Scattering Method and Applications in Inorganic and Bioinorganic Chemistry (H. Zhang, et al.). 10. Electronic Structure Calculations on Transition Metal Complexes: Ab-Initio and Approximate Models (C. Martin & M. Zerner). 11. Electronic Structure Calculations: Density Functional Methods with Applications to Transition Metal Complexes (J. Noodleman & D. Case). Index.

385 citations

Journal ArticleDOI
TL;DR: In this article, the GNXAS method for multiple-scattering extended x-ray-absorption fine-structure (EXAFS) data analysis is treated in a comprehensive account.
Abstract: The practical and theoretical aspects of the GNXAS method for multiple-scattering extended x-ray-absorption fine-structure (EXAFS) data analysis are treated in a comprehensive account. The model function used to fit the raw absorption coefficient is described and details on the least-squares fitting procedure and parameter definition are reported. Large emphasis is given, in EXAFS analysis, to the description of criteria for a complete statistical evaluation of the results, including error estimate and model evaluation. An extensive set of applications to prototypical molecular (${\mathrm{Br}}_{2}$, ${\mathrm{CS}}_{2}$), and crystalline [c-Ge and Pd (fcc)] systems is reported. Structural parameters always coincide with the known values within statistical accuracy indicating that systematic errors due to approximations in the theory are negligible. The present results also demonstrate that x-ray absorption spectroscopy can provide information on three-body atomic arrangements like average geometrical and vibrational parameters with statistical significance. In all examples, despite the inclusion of several three-body contributions, the total number of fitting parameters does not exceed the information content of the spectra; details on error evaluation and correlation plots in the parameter space are reported.

372 citations

Journal ArticleDOI
TL;DR: In this paper, a model consisting of single-layer MoS2 chains with and without promoter atoms located at the edges is used to represent the structures in the catalysts, and full relaxation is allowed to find the lowest energy configurations.

370 citations

Journal ArticleDOI
TL;DR: In this paper, the correlation between the structure and properties of RuO2·xH2O materials is not well understood due to their amorphous nature and compositional variability.
Abstract: Hydrous ruthenium oxide (RuO2·xH2O or RuOxHy) is a mixed electron−proton conductor with a specific capacitance as high as 720 F/g/proton, making it a candidate material for energy storage. The correlation between the structure and properties of RuO2·xH2O materials is not well understood due to their amorphous nature and compositional variability. In this study, ruthenium oxides with the compositions RuO2·2.32H2O, RuO2·0.29H2O, and anhydrous RuO2 are characterized using thermogravimetric analysis (TGA), X-ray diffraction (XRD), and X-ray absorption near-edge structure (XANES) and extended X-ray fine structure (EXAFS) analyses. XANES cannot be used to distinguish between Ru(III) and Ru(IV) in the hydrous oxides, but the EXAFS analyses show large differences in the short-range structures of the materials. Whereas anhydrous RuO2 has the rutile structure comprising chains of RuO6 octahedra linked in three dimensions, the structure of RuO2·0.29H2O is rutile-like at the RuO6 core, but less connected and progress...

369 citations


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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
2023110
2022264
2021156
2020164
2019164
2018151