Читать книгу Heterogeneous Catalysts - Группа авторов - Страница 2
Table of Contents
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4 Preface
5 Section I: Heterogeneous Catalysts Design and Synthesis 1 Evolution of Catalysts Design and Synthesis: From Bulk Metal Catalysts to Fine Wires and Gauzes, and that to Nanoparticle Deposits, Metal Clusters, and Single Atoms 1.1 The Cradle of Modern Heterogeneous Catalysts 1.2 The Game Changer: High‐Pressure Catalytic Reactions 1.3 Catalytic Cracking and Porous Catalysts 1.4 Miniaturization of Metal Catalysts: From Supported Catalysts to Single‐Atom Sites 1.5 Perspectives and Opportunities References 2 Facets Engineering on Catalysts 2.1 Introduction 2.2 Mechanisms of Facets Engineering 2.3 Anisotropic Properties of Crystal Facets 2.4 Effects of Facets Engineering 2.5 Outlook References 3 Electrochemical Synthesis of Nanostructured Catalytic Thin Films 3.1 Introduction 3.2 Principle of Electrochemical Method in Fabricating Thin Film 3.3 Conclusions and Perspective References 4 Synthesis and Design of Carbon‐Supported Highly Dispersed Metal Catalysts 4.1 Introduction 4.2 Preparation of Catalysts on New Carbon Supports 4.3 Emerging Techniques for Carbon‐Based Catalyst Synthesis 4.4 Conclusions and Outlook References 5 Metal Cluster‐Based Catalysts 5.1 Introduction 5.2 Catalysts Made by Deposition of Clusters from the Gas Phase Under Ultrahigh Vacuum 5.3 Chemically Synthesized Metal Clusters 5.4 Catalysis Using the Chemically Synthesized Metal Clusters 5.5 Conclusion References 6 Single‐Atom Heterogeneous Catalysts 6.1 Introduction 6.2 Concept and Advantages of SACs 6.3 Synthesis of SACs 6.4 Challenges and Perspective References 7 Synthesis Strategies for Hierarchical Zeolites 7.1 Introduction 7.2 Hierarchical Zeolites 7.3 Modern Strategies for the Synthesis of Hierarchical Zeolites 7.4 Conclusion References 8 Design of Molecular Heterogeneous Catalysts with Metal–Organic Frameworks 8.1 Secondary Building Units (SBUs) and Isoreticular MOFs 8.2 The Tools to Build Molecular Active Sites: Reticular Chemistry and Beyond 8.3 MOFs in Catalysis 8.4 Conclusion: Where to Go from Here References 9 Hierarchical and Anisotropic Nanostructured Catalysts 9.1 Introduction 9.2 Top‐Down vs. Bottom‐Up Approaches 9.3 Shape Anisotropy and Nanostructured Assemblies 9.4 Janus Nanostructures 9.5 Hierarchical Porous Catalysts 9.6 Functionalization of Porous/Anisotropic Substrates 9.7 Perspective References 10 Flame Synthesis of Simple and Multielemental Oxide Catalysts 10.1 From Natural Aerosols Formation to Engineered Nanoparticles 10.2 Flame Aerosol Synthesis and Reactors 10.3 Simple Metal Oxide‐Based Catalysts 10.4 Multielemental Oxide‐Based Catalysts 10.5 Perspective and Outlook References 11 Band Engineering of Semiconductors Toward Visible‐Light‐Responsive Photocatalysts 11.1 Basis of Photocatalyst Materials 11.2 Photocatalyst Material Groups 11.3 Design of Band Structures of Photocatalyst Materials 11.4 Preparation of Photocatalysts References
6 Section II: Surface Studies and Operando Spectroscopies in Heterogeneous Catalysis 12 Toward Precise Understanding of Catalytic Events and Materials Under Working Conditions References 13 Pressure Gaps in Heterogeneous Catalysis 13.1 Introduction 13.2 High‐Pressure Studies of Catalysts 13.3 Adsorption on Solid Surfaces at Low and High Pressures 13.4 Conclusions and Outlook Acknowledgments References 14 In Situ Transmission Electron Microscopy Observation of Gas/Solid and Liquid/Solid Interfaces 14.1 Introduction 14.2 Observation in Gas and Liquid Phases 14.3 Applications and Outlook References 15 Tomography in Catalyst Design 15.1 Introduction 15.2 Imaging with X‐Rays 15.3 Conventional Absorption CT to Study Catalytic Materials 15.4 X‐Ray Diffraction Computed Tomography (XRD‐CT) 15.5 Pair Distribution Function CT 15.6 Multimodal XANES‐CT, XRD‐CT, and XRF‐CT 15.7 Atom Probe Tomography 15.8 Ptychographic X‐Ray CT 15.9 Conclusions References 16 Resolving Catalyst Performance at Nanoscale via Fluorescence Microscopy 16.1 Fluorescence Microscopy as Catalyst Characterization Tool 16.2 Basics of Fluorescence and Fluorescence Microscopy 16.3 Strategies to Resolve Catalytic Processes in a Fluorescence Microscope 16.4 Wide‐Field and Confocal Fluorescence Microscopy 16.5 Super‐resolution Fluorescence Microscopy 16.6 What Can We Learn About Catalysts from (Super‐resolution) Fluorescence Microscopy: Case Studies 16.7 Conclusions and Outlook References 17 In Situ Electron Paramagnetic Resonance Spectroscopy in Catalysis 17.1 Introduction 17.2 Basic Principles of Electron Paramagnetic Resonance (EPR) 17.3 Experimental Methods and Setup for In Situ cw‐EPR 17.4 Applications of In Situ EPR Spectroscopy 17.5 Conclusions References 18 Toward Operando Infrared Spectroscopy of Heterogeneous Catalysts 18.1 Brief Theory on Infrared Spectroscopy 18.2 Different Modes of IR Measurements 18.3 Measuring the “Background” 18.4 Using Probe Molecules to Identify Heterogeneous Sites 18.5 IR Measurements Under Operando Conditions 18.6 Case Studies of Operando IR Spectroscopy 18.7 Perspective and Outlook References 19 Operando X‐Ray Spectroscopies on Catalysts in Action 19.1 Fundamentals of X‐Ray Spectroscopy 19.2 X‐Ray Absorption Spectroscopy Methods 19.3 High‐Energy‐Resolution (Resonant) X‐Ray Emission Spectroscopy 19.4 In Situ and Operando Cells 19.5 Application of Time‐Resolved Methods 19.6 Limitations and Challenges 19.7 Concluding Remarks References 20 Methodologies to Hunt Active Sites and Active Species 20.1 Introduction 20.2 Modulation Excitation Technique 20.3 Steady‐State Isotopic Transient Kinetic Analysis (SSITKA) 20.4 Multivariate Analysis 20.5 Outlook References 21 Ultrafast Spectroscopic Techniques in Photocatalysis 21.1 Transient Absorption Spectroscopy 21.2 Time‐Resolved Photoluminescence 21.3 Time‐Resolved Microwave Conductivity References
7 Section III: Ab Initio Techniques in Heterogeneous Catalysis 22 Quantum Approaches to Predicting Molecular Reactions on Catalytic Surfaces 22.1 Heterogeneous Catalysis and Computer Simulations 22.2 Theory of Quantum Mechanics 22.3 Quantum Mechanical Techniques in the Study of Heterogeneous Catalysis References 23 Density Functional Theory in Heterogeneous Catalysis 23.1 Introduction 23.2 Basics of Density Functional Theory Calculations 23.3 The Search for Better Energy Functionals 23.4 DFT Applications in Heterogeneous Catalysis 23.5 Conclusions and Perspective References 24 Ab Initio Molecular Dynamics in Heterogeneous Catalysis 24.1 Introduction 24.2 Basic Algorithm of Molecular Dynamics 24.3 Molecular Dynamics in Canonical Ensembles 24.4 Transition State Theory 24.5 Free Energy Calculations 24.6 Accelerating MD Simulations by Neural Network 24.7 Examples for MD Simulations 24.8 Conclusions References Chapter 25: First Principles Simulations of Electrified Interfaces in Electrochemistry 25.1 Toward Stable and High‐Performance Electrocatalysts 25.2 A Brief Thermodynamic Detour 25.3 Statistical Mechanics 25.4 The Quantum‐Continuum Approach Acknowledgments References Notes Chapter 26: Time‐Dependent Density Functional Theory for Excited‐State Calculations 26.1 Introduction 26.2 Theoretical Foundation of TDDFT 26.3 Linear Response Theory 26.4 Real‐Time TDDFT 26.5 Nonadiabatic Mixed Quantum/Classical Dynamics References 27 The Method for Excited States Calculations 27.1 Introduction 27.2 Excitations in Many‐Electron Systems 27.3 Green's Functions 27.4 Many‐Body Perturbation Theory 27.5 in Practice 27.6 The Bethe–Salpeter Equation 27.7 BSE in Practice 27.8 Conclusions and Perspectives References 28 High‐Throughput Computational Design of Novel Catalytic Materials 28.1 Introduction 28.2 The Framework of Computational Catalyst Design 28.3 Examples for Rational Catalyst Design 28.4 Summary and Prospects of HT Catalytic Material Design References
8 Section IV: Advancement in Energy and Environmental Catalysis 29 Embracing the Energy and Environmental Challenges of the Twenty‐First Century Through Heterogeneous Catalysis References 30 Electrochemical Water Splitting 30.1 Fundamentals of Electrochemical Water Splitting 30.2 Technological and Practical Considerations 30.3 Electrocatalyst Materials in Liquid Electrolyte Water Splitting 30.4 Conclusions and Outlook References 31 New Visible‐Light‐Responsive Photocatalysts for Water Splitting Based on Mixed Anions 31.1 Introduction 31.2 New Doped Rutile TiO2 Photocatalysts for Efficient Water Oxidation 31.3 Unprecedented Narrow‐Gap Oxyfluoride 31.4 Conclusion and Future Perspective References 32 Electrocatalysts in Polymer Electrolyte Membrane Fuel Cells 32.1 Introduction 32.2 Platinum Electrocatalysts 32.3 Voltammetry 32.4 Cyclic Voltammetry 32.5 Linear Sweep Voltammetry 32.6 Electron Transfer Number 32.7 Durability Measurements in a Three‐Electrode Cell 32.8 Membrane Electrode Assembly (MEA) Fabrication 32.9 MEA Measurements 32.10 Recent Electrocatalyst Research 32.11 Future Perspectives Acknowledgments References 33 Conversion of Lignocellulosic Biomass to Biofuels 33.1 Introduction 33.2 Lignocellulosic Biomass: Composition and Resources 33.3 Biofuel Production from Lignocellulosic Biomass 33.4 Outlook and Conclusions References 34 Conversion of Carbohydrates to High Value Products 34.1 Introduction 34.2 Overview of Strategy for Catalyst Development and Routes for Conversion of Carbohydrates 34.3 Synthesis of Value‐Added Chemicals from Carbohydrates 34.4 Perspective References 35 Enhancing Sustainability Through Heterogeneous Catalytic Conversions at High Pressure 35.1 Importance of High‐Pressure Reaction Condition 35.2 State‐of‐the‐Art Application of High Pressure in Heterogeneous Catalysis 35.3 Concluding Remark References 36 Electro‐, Photo‐, and Photoelectro‐chemical Reduction of CO2 36.1 Introduction 36.2 Fundamentals 36.3 Innovative Technologies for CO2 Reduction 36.4 Concluding Remarks Acknowledgments References 37 Photocatalytic Abatement of Emerging Micropollutants in Water and Wastewater 37.1 Introduction 37.2 Main Processes for Photocatalytic Abatement of Micropollutants in Water and Wastewater 37.3 Advancements in Photocatalysts for Photocatalytic Abatement of Micropollutants in Water and Wastewater 37.4 Reaction System Optimization 37.5 Future Challenges and Prospects Acknowledgments References 38 Catalytic Abatement of NO x Emissions over the Zeolite Catalysts 38.1 Zeolite Catalysts with Different Topologies 38.2 Essential Nature of Novel Cu–CHA catalyst 38.3 SCR Reaction Mechanism 38.4 Conclusions and Perspectives References
9 Index
