X-Ray Absorption and X-Ray Emission Spectroscopy

X-Ray Absorption and X-Ray Emission Spectroscopy

Theory and Applications
1. Aufl.

von: Jeroen A. van Bokhoven, Carlo Lamberti

229,99 €

Verlag: Wiley
Format: EPUB
Veröffentl.: 14.01.2016
ISBN/EAN: 9781118844281
Sprache: englisch
Anzahl Seiten: 896

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During the last two decades, remarkable and often spectacular progress has been made in the methodological and instrumental aspects of x–ray absorption and emission spectroscopy. This progress includes considerable technological improvements in the design and production of detectors especially with the development and expansion of large-scale synchrotron reactors All this has resulted in improved analytical performance and new applications, as well as in the perspective of a dramatic enhancement in the potential of x–ray based analysis techniques for the near future. This comprehensive two-volume treatise features articles that explain the phenomena and describe examples of X–ray absorption and emission applications in several fields, including chemistry, biochemistry, catalysis, amorphous and liquid systems, synchrotron radiation, and surface phenomena. Contributors explain the underlying theory, how to set up X–ray absorption experiments, and how to analyze the details of the resulting spectra. X-Ray Absorption and X-ray Emission Spectroscopy: Theory and Applications: Combines the theory, instrumentation and applications of x-ray absorption and emission spectroscopies which offer unique diagnostics to study almost any object in the Universe. Is the go-to reference book in the subject for all researchers across multi-disciplines since intense beams from modern sources have revolutionized x-ray science in recent years Is relevant to students, postdocurates and researchers working on x-rays and related synchrotron sources and applications in materials, physics,  medicine, environment/geology, and biomedical materials
VOLUME I List of Contributors Foreword I INTRODUCTION: HISTORY, XAS, XES, AND THEIR IMPACT ON SCIENCE 1 Introduction: Historical Perspective on XAS Jeroen A. van Bokhoven and Carlo Lamberti 1.1 Historical Overview of 100 Years of X-Ray Absorption: A Focus on the Pioneering 1913?1971 Period 1.2 About the Book: A Few Curiosities, Some Statistics, and a Brief OverviewII EXPERIMENTAL AND THEORY 2 From Synchrotrons to FELs: How Photons Are Produced; Beamline Optics and Beam Characteristics Giorgio Margaritondo 2.1 Photon Emission by Accelerated Charges: from the Classical Case to the Relativistic Limit 2.2 Undulators, Wigglers, and Bending Magnets 2.2.1 Undulators 2.2.2 Wigglers 2.2.3 Bending magnets 2.2.4 High flux, high brightness 2.3 The Time Structure of Synchrotron Radiation 2.4 Elements of Beamline Optics 2.4.1 Focusing devices 2.4.2 Monochromators 2.4.3 Detectors 2.5 Free Electron Lasers 2.5.1 FEL optical amplification 2.5.2 Optical amplification in an X-FEL: details 2.5.3 Saturation 2.5.4 X-FEL time structure: new opportunities for spectroscopy 2.5.5 Time coherence and seeding 3 Real-Space Multiple-Scattering Theory of X-ray Spectra Joshua J. Kas, Kevin Jorisson and John J. Rehr 3.1 Introduction 3.2 Theory 3.2.1 Independent-particle approximation 3.2.2 Real-space multiple-scattering theory 3.2.3 Many body effects in x-ray spectra 3.3 Applications 3.3.1 XAS, EXAFS, XANES 3.3.2 EELS 3.3.3 XES 3.3.4 XMCD 3.3.5 NRIXS 3.3.6 RIXS 3.3.7 Compton scattering 3.3.8 Optical constants 3.4 Conclusion 4 Theory of X-ray Absorption Near Edge Structure Yves Joly and Stephane Grenier 4.1 Introduction 4.2 The x-ray Absorption Phenomena 4.2.1 Probing material 4.2.2 The different spectroscopies 4.3 X-ray Matter Interaction 4.3.1 Interaction Hamiltonian 4.3.2 Absorption cross-section for the transition between two states 4.3.3 State description 4.3.4 The transition matrix 4.4 XANES General Formulation 4.4.1 Interaction times and the multi-electronic problem 4.4.2 Absorption cross-section main equation 4.5 XANES Simulations in the Mono-Electronic Scheme 4.5.1 From multi- to mono-electronic 4.5.2 The different methods 4.5.3 The multiple scattering theory 4.6 Multiplet Ligand Field Theory 4.6.1 Atomic multiplets 4.6.2 The crystal field 4.7 Current Theoretical Developments 4.8 Tensorial Approaches 4.9 Conclusion 5 How to Start an XAS Experiment Diego Gianolio 5.1 Introduction 5.2.1 Identify the scientific question 5.2.2 Can XAS solve the problem? 5.2.3 Select the best beamline and measurement mode 5.2.4 Write the proposal 5.3 Prepare the Experiment 5.3.1 Experimental design 5.3.2 Best sample conditions for data acquisition 5.3.3 Sample preparation 5.4 Perform the Experiment 5.4.1 Initial set-up and optimization of signal 5.4.2 Data acquisition 6 Hard X-ray Photon-in/Photon-out Spectroscopy: Instrumentation, Theory and Applications Pieter Glatzel, Roberto Alonso-Mori, and Dimosthenis Sokaras 6.1 Introduction 6.2 History 6.3 Basic Theory of XES 6.3.1 One- and multi-electron description 6.3.2 X-ray Raman scattering spectroscopy 6.4 Chemical Sensitivity of x-ray Emission 6.4.1 Core-to-core transitions 6.4.2 Valence-to-core transitions 6.5 HERFD and RIXS 6.6 Experimental x-ray Emission Spectroscopy 6.6.1 Sources for x-ray emission spectroscopy 6.6.2 X-ray emission spectrometers 6.6.3 Detectors 6.7 Conclusion 7 QEXAFS: Techniques and Scientific Applications for Time-Resolved XAS Maarten Nachtegaal, Oliver Muller, Christian Konig and Ronald Frahm 7.1 Introduction 7.2 History and Basics of QEXAFS 7.3 Monochromators and Beamlines for QEXAFS 7.3.1 QEXAFS with conventional monochromators 7.3.2 Piezo-QEXAFS for the millisecond time range 7.3.3 Dedicated oscillating monochromators for QEXAFS 7.4 Detectors and Readout Systems 7.4.1 Requirements for detectors 7.4.2 Gridded ionization chambers 7.4.3 Data acquisition 7.4.4 Angular encoder 7.5 Applications of QEXAFS in Chemistry 7.5.1 Following the fate of metal contaminants at the mineral–water interface 7.5.2 Identifying the catalytic active sites in gas phase reactions 7.5.4 Synthesis of nanoparticles 7.5.5 Identification of reaction intermediates: modulation excitation XAS 7.6 Conclusion 8 Time-Resolved XAS Using an Energy Dispersive Spectrometer: Techniques and Applications Olivier Mathon, Innokenty Kantor and Sakura Pascarelli 8.1 Introduction 8.2 Energy Dispersive X-Ray Absorption Spectroscopy 8.2.1 Historical development of EDXAS and overview of existing facilities 8.2.2 Principles: source, optics, detection 8.2.3 Dispersive versus scanning spectrometer for time-resolved experiments 8.2.4 Description of the EDXAS beamline at ESRF 8.3 From the Minute Down to the Ms: Filming a Chemical Reaction in Situ 8.3.1 Technical aspects 8.3.2 First stages of nanoparticle formation 8.3.3 Working for cleaner cars: automotive exhaust catalyst 8.3.4 Reaction mechanisms and intermediates 8.3.5 High temperature oxidation of metallic iron 8.4 Down to the ?s Regime: Matter under Extreme Conditions 8.4.1 Technical aspects 8.4.2 Melts at extreme pressure and temperature 8.4.3 Spin transitions at high magnetic field 8.4.4 Fast ohmic ramp excitation towards the warm dense matter regime 8.5 Playing with a 100 ps Single Bunch 8.5.1 Technical aspects 8.5.2 Detection and characterization of photo-excited states in Cu+ complexes 8.5.3 Opportunities for investigating laser-shocked matter 8.5.4 Non-synchrotron EDXAS 8.6 Conclusion 9 X-Ray Transient Absorption Spectroscopy Lin X. Chen 9.1 Introduction 9.2 Pump-Probe Spectroscopy 9.2.1 Background 9.2.2 The basic set-up 9.3 Experimental Considerations 9.3.1 XTA at a synchrotron source 9.3.2 XTA at X-ray free electron laser sources 9.4 Transient Structural Information Investigated by XTA 9.4.1 Metal center oxidation state 9.4.2 Electron configuration and orbital energies of X-ray absorbing atoms 9.4.3 Transient coordination geometry of the metal center 9.5 X-Ray Pump-Probe Absorption Spectroscopy: Examples 9.5.1 Excited state dynamics of transition metal complexes (TMCs) 9.5.2 Interfacial charge transfer in hybrid systems 9.5.3 XTA studies of metal center active site structures in metalloproteins 9.5.4 XTA using the X-ray free electron lasers 9.5.5 Other XTA application examples 9.6 Perspective of Pump-Probe X-Ray Spectroscopy 10 Space-Resolved XAFS, Instrumentations and Applications Yoshio Suzuki and Yasuko Terada 10.1 Space-Resolving Techniques for XAFS 10.2 Beam-Focusing Instrumentation for Microbeam Production 10.2.1 Total reflection mirror systems 10.2.2 Fresnel zone plate optics for x-ray microbeam 10.2.3 General issues of beam-focusing optics 10.2.4 Requirements on beam stability in microbeam XAFS experiments 10.3 Examples of Beam-Focusing Instrumentation 10.3.1 The total-reflection mirror system 10.3.2 Fresnel zone plate system 10.4 Examples of Applications of Microbeam-XAFS Technique to Biology and nenvironmental Science 10.4.1 Speciation of heavy metals in willow 10.4.2 Characterization of arsenic-accumulating mineral in a sedimentary iron deposit 10.4.3 Feasibility study for microbeam XAFS analysis using FZP optics 10.4.4 Micro-XAFS studies of plutonium sorbed on tuff 10.4.5 Micro-XANES analysis of vanadium accumulation in ascidian blood cell 10.5 Conclusion and Outlook 11 Quantitative EXAFS Analysis Bruce Ravel 11.1 A Brief History of EXAFS Theory 11.1.1 The n-body decomposition in GNXAS 11.1.2 The exact curved wave theory in EXCURVE 11.1.3 The path expansion in FEFF 11.2 Theoretical Calculation of EXAFS Scattering Factors 11.2.1 The pathfinder 11.2.2 The fitting metric 11.2.3 Constraints on parameters of the fit 11.2.4 Fitting statistics 11.2.5 Extending the evaluation of ?2 11.2.6 Other analytic methods 11.3 Practical Examples of EXAFS Analysis 11.3.1 Geometric constraints on bond lengths 11.3.2 Constraints on the coordination environment 11.3.3 Constraints and multiple data set analysis 11.4 Conclusion 12 XAS Spectroscopy: Related Techniques and Combination with Other Spectroscopic and Scattering Methods Carlo Lamberti, Elisa Borfecchia, Jeroen A. van Bokhoven and Marcos Fernández-Garcia 12.1 Introduction 12.2 Atomic Pair Distribution Analysis of Total Scattering Data 12.2.1 Theoretical description 12.2.2 Examples of PDF analysis 12.3 Diffraction Anomalous Fine Structure (DAFS) 12.3.1 Theoretical description 12.3.2 Examples of DAFS 12.4 Inelastic Scattering Techniques 12.4.1 Extended energy-loss fine structure (EXELFS) 12.4.2 X-ray Raman scattering (XRS) 12.5 ?-Environmental Fine Structure (BEFS) 12.6 Combined Techniques 12.6.1 General considerations 12.6.2 Selected examples 12.7 Conclusion VOLUME II List of Contributors Foreword III APPLICATIONS: FROM SEMICONDUCTORS TO MEDICINE TO NUCLEAR MATERIALS 13 X-Ray Absorption and Emission Spectroscopy for Catalysis Jeroen A. van Bokhoven and Carlo Lamberti 13.1 Introduction 13.2 The Catalytic Process 13.2.1 From vacuum and single crystals to realistic pressure and relevant samples 13.2.2 From chemisorption to conversion and reaction kinetics 13.2.3 Structural differences within a single catalytic reactor 13.2.4 Determining the structure of the active site 13.3 Reaction Kinetics from Time-Resolved XAS 13.3.1 Oxygen storage materials 13.3.2 Selective propene oxidation over ?-MoO3 13.3.3 Active sites of the dream reaction, the direct conversion of benzene to phenol 13.4 Sub-Micrometer Space Resolved Measurements 13.5 Emerging Methods 13.5.1 X-ray emission spectroscopy 13.5.2 Pump probe methods 13.6 Conclusion and outlook 14 High Pressure XAS, XMCD and IXS 383 Jean-Paul Itie, Francois Baudelet and Jean-Pascal Rueff 14.1 Introduction 14.1.1 Why pressure matters 14.1.2 High-pressure generation and measurements 14.1.3 Specific drawbacks of a high-pressure set-up 14.2 High Pressure EXAFS and XANES 14.2.1 Introduction 14.2.2 Local equation of state 14.2.3 Pressure-induced phase transitions 14.2.4 Glasses, amorphous materials, amorphization 14.2.5 Extension to low and high energy edges 14.3 High-Pressure Magnetism and XMCD 14.3.1 Introduction 14.3.2 Transition metal 14.3.3 Magnetic insulator 14.3.4 The rare earth system 14.4 High Pressure Inelastic X-Ray Scattering 14.4.1 Electronic structure 14.4.2 Magnetic transitions in 3d and 4f electron systems 14.4.3 Metal insulator transitions in correlated systems 14.4.4 Valence transition in mixed valent rare-earth compounds 14.4.5 Low-energy absorption edges: chemical bonding and orbital configuration 14.5 Conclusion 15 X-Ray Absorption and RIXS on Coordination Complexes Thomas Kroll, Marcus Lundberg and Edward I. Solomon 15.1 Introduction 15.1.1 Geometric and electronic structure of coordination complexes 15.1.2 X-ray probes of coordination complexes 15.1.3 Extracting electronic structure from X-ray spectra 15.2 Metal K-Edges 15.2.1 The case of a single 3d hole: Cu(II) 15.2.2 Multiple 3d holes: Fe(III) and Fe(II) 15.3 Metal L-Edges 15.3.1 The case of a single 3d hole: Cu(II) 15.3.2 Multiple 3d holes: Fe(III) and Fe(II) 15.4 Resonant Inelastic X-Ray Scattering 15.4.1 Ferrous systems 15.4.2 Ferric systems 15.5 Conclusion 16 Semiconductors Federico Boscherini 16.1 Introduction 16.2 XAS Instrumental Aspects 16.3 Applications 16.3.1 Dopants and defects 16.3.2 Thin films and heterostructures 16.3.3 Nanostructures 16.3.4 Dilute magnetic semiconductors 16.4 Conclusion 17 XAS Studies on Mixed Valence Oxides Joaquýn Garcýa, Gloria Subýas and Javier Blasco 17.1 Introduction 17.1.1 X-ray absorption spectroscopy (XAS) 17.1.2 XES and XAS 17.1.3 Resonant x-ray scattering 17.2 Solid State Applications (Mixed Valence Oxides) 17.2.1 High tc superconductors 17.2.2 Manganites 17.2.3 Perovskite cobaltites 17.3 Conclusion 18 Novel XAS Techniques for Probing Fuel Cells and Batteries David E. Ramaker 18.1 Introduction 18.2 XANES Techniques 18.2.1 Data analysis 18.2.2 Data collection 18.2.3 Comparison of techniques by examination of O(H)/Pt and CO/Pt 18.3 In Operando Measurements 18.3.1 Fuel cells 18.3.2 Batteries 18.4 Future Trends 18.5 Appendix 18.5.1 Details of the ??XANES analysis technique 18.5.2 FEFF8 theoretical calculations 19 X-ray Spectroscopy in Studies of the Nuclear Fuel Cycle Melissa A. Denecke 19.1 Background 19.1.1 Introduction 19.1.2 Radioactive materials at synchrotron sources 19.2 Application Examples 19.2.1 Studies related to uranium mining 19.2.2 Studies related to fuel 19.2.3 Investigations of reactor components 19.2.4 Studies related to recycle and lanthanide/actinide separations 19.2.5 Studies concerning legacy remediation and waste disposal (waste forms, near-field and far-field) 19.3 Conclusion and Outlook 20 Planetary, Geological and Environmental Sciences Francois Farges and Max Wilke 20.1 Introduction 20.2 Planetary and Endogenous Earth Sciences 20.2.1 Planetary materials and meteorites 20.2.2 Crystalline deep earth materials 20.2.3 Magmatic and volcanic processes 20.2.4 Element complexation in aqueous fluids at P and T 20.3 Environmental Geosciences 20.3.1 General trends 20.3.2 Environmentally relevant minerals and phases 20.3.3 Mechanisms and reactivity at the mineral-water interfaces 20.3.4 Some environmental applications of x-ray absorption spectroscopy 20.4 Conclusion 21 X-Ray Absorption Spectroscopy and Cultural Heritage: Highlights and Perspectives François Farges and Marine Cotte 21.1 Introduction 21.2 Instrumentation: Standard and Recently Developed Approaches 21.2.1 From centimetric objects to micrometric cross-sections 21.2.2 Improving the spectral resolution of XRF detectors 21.2.3 From hard X-rays to soft X-rays 21.2.4 Spectro-imaging in the hard X-ray domain 21.3 Some Applications 21.3.1 Glasses 21.3.2 Ceramics 21.3.3 Pigments and Paintings 21.3.4 Inks 21.3.5 Woods: from historical to fossils 21.3.6 Bones and ivory 21.3.7 Metals 21.3.8 Rock-formed monuments 21.4 Conclusion 22 X-ray Spectroscopy at Free Electron Lasers Wojciech Gawelda, Jakub Szlachetko and Christopher J. Milne 22.1 Introduction to X-ray Free Electron Lasers in Comparison to Synchrotrons 22.1.1 Overview of facilities 22.1.2 X-ray properties from an XFEL 22.1.3 Scanning the X-ray energy 22.1.4 Comparison with existing time-resolved techniques at synchrotrons 22.2 Current Implementations of X-Ray Spectroscopy Techniques at XFELs 22.2.1 X-ray absorption spectroscopy 22.2.2 X-ray emission spectroscopy 22.3 Examples of Time-Resolved X-Ray Spectroscopy at XFELs 22.3.1 Ultrafast spin-crossover excitation probed with X-ray absorption spectroscopy 22.3.2 Ultrafast spin cross-over excitation probed with X-ray emission spectroscopy 22.3.3 Simultaneous measurement of the structural and electronic changes in Photosystem II after photoexcitation 22.3.4 Investigating surface photochemistry 22.3.5 Soft X-ray emission spectroscopy measurements of dilute systems 22.4 Examples of Nonlinear X-Ray Spectroscopy at XFELs 22.4.1 X-ray-induced transparency 22.4.2 Sequential ionization and core-to-core resonances 22.4.3 Hollow atoms 22.4.4 Solid-density plasma 22.4.5 Two-photon absorption 22.5 Conclusion and Outlook 23 X-ray Magnetic Circular Dichroism Andrei Rogalev, Katharina Ollefs and Fabrice Wilhelm 23.1 Historical Introduction 23.2 Physical Content of XMCD and the Sum Rules 23.3 Experimental Aspects and Data Analysis 23.3.1 Sources of circularly polarized x-rays 23.3.2 Sample environment 23.3.3 Detection modes 23.3.4 Standard analysis 23.4 Examples of Recent Research 23.4.1 Paramagnetism of pure metallic clusters 23.4.2 Magnetism in diluted magnetic semiconductors 23.4.3 Photomagnetic molecular magnets 23.5 Conclusion and Outlook 24 Industrial Applications Simon R. Bare and Jeffrey Cutler 24.1 Introduction 24.2 The Patent Literature 24.2.1 Catalysts 24.2.2 Batteries 24.2.3 Other applications 24.3 The Open Literature 24.3.1 Semiconductors, thin films, and electronic materials 24.3.2 Fuel cells, batteries, and electrocatalysts 24.3.3 Metallurgy and tribology 24.3.4 Homogeneous and heterogeneous catalysts 24.3.5 Miscellaneous applications: from sludge to thermographic films 24.4 Examples of Applications from Light Sources 24.4.1 Introduction 24.4.2 Industrial science at the Canadian Light Source 24.4.3 Use of SOLEIL beamlines by industry 24.4.4 Industrial research enhancement program at NSLS 24.4.5 The Swiss Light Source: cutting-edge research facilities for industry 24.5 Examples of Applications from Companies 24.5.1 Introduction 24.5.2 Haldor Topsøe A/S 24.5.3 UOP LLC, a Honeywell Company 24.5.4 General Electric Company 24.5.5 IBM Research Center 24.6 Conducting Industrial Research at Light Sources 24.7 Conclusion and Outlook 25 XAS in Liquid Systems Adriano Filipponi and Paola D'Angelo 25.1 The Liquid State of Matter 25.1.1 Thermodynamic considerations 25.1.2 Pair and higher order distribution functions 25.2 Computer Modelling of Liquid Structures 25.2.1 Molecular Dynamics simulations 25.2.2 Classical Molecular Dynamics 25.2.3 Born-Oppenheimer Molecular Dynamics 25.2.4 Car-Parrinello Molecular Dynamics 25.2.5 Monte Carlo simulation approaches 25.3 XAFS Calculations in Liquids/Disordered Systems 25.3.1 XAFS sensitivity and its specific role 25.3.2 XAFS signal decomposition 25.3.3 XAFS signal from the pair distribution 25.3.4 The triplet distribution case in elemental systems 25.4 Experimental and Data-Analysis Approaches 25.4.1 Sample confinement strategies and detection techniques 25.4.2 High pressure, temperature control, and XAS sensitivity to phase transitions 25.4.3 Traditional versus atomistic data-analysis approaches 25.5 Examples of Data Analysis Applications 25.5.1 Elemental systems: icosahedral order in metals 25.5.3 Transition metal aqua ions 25.5.4 Lanthanide aqua ions 25.5.5 Halide aqua ions: the bromide case 26 Surface Metal Complexes and Their Applications Joseph D. Kistler, Pedro Serna, Kiyotaka Asakura and Bruce C. Gates 26.1 Introduction 26.1.1 Ligands other than supports 26.1.2 Supports 26.1.3 Techniques complementing x-ray absorption spectroscopy 26.1.4 Data-fitting techniques 26.2 Aim of the Chapter 26.3 Mononuclear Iridium Complexes Supported on Zeolite HSSZ-53: Illustration of EXAFS Data Fitting and Model Discrimination 26.4 Iridium Complexes Supported on MgO and on Zeolites: Precisely Synthesized Isostructural Metal Complexes on Supports with Contrasting Properties as Ligands 26.5 Supported Chromium Complex Catalysts for Ethylene Polymerization Characterization of Samples Resembling Industrial Catalysts 26.6 Copper Complexes on Titania: Insights Gained from Samples Incorporating Single-Crystal Supports 26.7 Gold Complexes Supported on Zeolite NaY: Determining Crystallographic Locations of Metal Complexes on a Support by Combining EXAFS Spectroscopy and TEM 26.8 Gold Supported on CeO2: Conversion of Gold Complexes into Clusters in a CO Oxidation Catalyst Characterized by Transient XAFS Spectroscopy 26.9 Mononuclear Rhodium Complexes and Dimers on MgO: Discovery of a Catalyst for Selective Hydrogenation of 1,3-Butadiene 26.10 Osmium Complexes Supported on MgO: Determining Structure of the Metal-Support Interface and the Importance of Support Surface Defect Sites 26.11 Conclusion 27 Nanostructured Materials Alexander V. Soldatov and Kirill A. Lomachenko 27.1 Introduction 27.2 Small Nanoclusters 27.3 XAS and XES for the Study of Nanoparticles 27.4 Nanostructures and Defects in Solids 27.5 Conclusion and Outlook Index

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