Heterogeneous Catalysts

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 CO 2 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 xEmissions 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

10 End User License Agreement

1 Chapter 5 Table 5.1 Catalytic results of the partial oxidation of styrene using O 2alon...

2 Chapter 7 Table 7.1 Examples of different ring sizes in zeolites.

3 Chapter 10Table 10.1 Liquid precursor formulations for the different FSP‐derived metal ...

4 Chapter 15Table 15.1 Chemical tomography in materials science and catalysis.

5 Chapter 18Table 18.1 Schematic classification of adsorbed CO species according to adsor...

6 Chapter 19Table 19.1 X‐ray spectroscopic methods and their main applications.Table 19.2 Results of Cr K‐edge EXAFS fits for Na 2CrO 4and Cr 2O 3.

7 Chapter 21Table 21.1 Fitting parameters obtained from photoluminescence decay of satura...Table 21.2 The parameters for TiO 2and metal NPs modified TiO 2obtained from ...

8 Chapter 25Table 25.1 Summary of important thermodynamic potentials, their Legendre tran...Table 25.2 Summary of several useful response functions in the electrochemica...Table 25.3 Summary of several useful response functions in the electrochemica...

9 Chapter 28Table 28.1 Elementary reactions of CO 2RR producing methanol.Table 28.2 Elementary reactions for CO 2reduction reaction producing CH 3OH wi...Table 28.3 Kinetic model of LH and ER mechanisms for the reaction rate calcul...Table 28.4 Kinetic equations for microkinetic modeling.Table 28.5 Equilibrium conditions for microkinetic modeling.Table 28.6 Elementary reactions in alcohol synthesis from syngas.

10 Chapter 30Table 30.1 OER performances of earth‐abundant OER electrocatalysts.Table 30.2 HER performances of earth‐abundant nonmetal electrocatalysts.

11 Chapter 33Table 33.1 Physicochemical properties of gasoline, diesel, and biomass‐derive...

12 Chapter 36Table 36.1 Redox potentials for CO 2reduction.

13 Chapter 37Table 37.1 Nonexhaustive examples of micropollutants degradable by photocatal...

1 Chapter 2 Figure 2.1 (a) Octahedron, truncated octahedron, and cube with the same volu... Figure 2.2 Schematic of the effect of solvent and capping agents on the morp... Figure 2.3 Side view of anatase TiO 2{101} and {001} facets. Top view for ad... Figure 2.4 Calculated UV–visible extinction (black), absorption (red), and s... Figure 2.5 (a) Scanning electron microscopy (SEM) image of a BiVO 4single cr... Figure 2.6 Diagram of how the facets engineering affects the selectivity and...

2 Chapter 3 Figure 3.1 Schematic drawing of a general electrochemical setup with basic c... Figure 3.2 Schematic diagram of the growth mechanism for anodized metal foil... Figure 3.3 Typical current profile under a constant applied anodization volt... Figure 3.4 SEM images of the simple metal oxides obtained through anodizatio... Figure 3.5 Different modes of current density for electrodeposition (a) dire... Figure 3.6 Schematic illustration of electrophoretic deposition process: (a)... Figure 3.7 Schematic illustration of the apparatus for combined electrophore...

3 Chapter 4 Figure 4.1 Structure of graphene oxide based on the Lerf–Klinowski model.... Figure 4.2 Structure of some 2D structures related to graphene: (A) graphene... Figure 4.3 (a) Gradual transformation of nanodiamond to onion‐like carbon at... Figure 4.4 Hydrothermal carbon spheres (a) and noble metal@carbon core–shell... Figure 4.5 Relevant techniques optimized to prepare engineered catalysts on ... Figure 4.7 Different precursors to prepare nitrogen‐coordinated SACs. (a) Ir...