Catalysis: Volume 33 33

This volume looks at modern approaches to catalysis and reviews the extensive literature. Chapters highlight application of 2D materials in biomass conversion catalysis, plasmonic photocatalysis, catalytic demonstration of mesoporosity in the hierarchical zeolite and the effect of surface phase oxides on supported metals and catalysis. Looking to the future a chapter on ab initio machine learning for accelerating catalytic materials discovery is included. Appealing broadly to researchers in academia and industry, these illustrative chapters bridge the gap from academic studies in the laboratory to practical applications in industry not only for catalysis field but also for environmental protection. Other chapters with an industrial perspective include heterogeneous and homogeneous catalytic routes for vinyl acetate synthesis, catalysis for production of jet fuel from renewable sources by HDO/HDC and microwave-assisted catalysis for fuel conversion. Chemical reactions in ball mills is also explored. The book will be of great benefit to any researcher wanting a succinct reference on developments in this area now and looking to the future. Cover Half Title Catalysis: Volume 33 Copyright Preface Editor biographies Author biographies Contents Microwave-assisted heterogeneous catalysis 1. Introduction 2. Fundamentals of microwave heating 2.1 Microwave heating of solids 2.1.1 Ionic conduction 2.1.2 Polarization 2.1.3 Magnetic losses 2.2 Microwave-assisted heterogeneous catalytic reactions 2.2.1 Hot-spot generation 2.2.2 Selective heating 2.2.3 Other advantages of microwave reactors 3. Microwave-assisted heterogeneous catalytic applications 3.1 Natural gas conversion 3.1.1 Natural gas dehydroaromatization 3.1.2 Natural gas to C2 hydrocarbons 3.1.3 Oxidative coupling of methane (OCM) 3.1.4 Methane reforming 3.2 Ammonia synthesis 3.3 Desulfurization of fuels 3.4 Catalytic pyrolysis 3.5 Environmental catalysis 3.5.1 NOx removal 3.5.2 SOx removal. Sulfur dioxide (SO2) 3.5.3 Volatile organic compound (VOC) removal 3.6 Oxidative dehydrogenation 4. Microwave reactor design for heterogeneous catalytic reactions 4.1 Microwave cavity designs 4.1.1 Multimode microwave applicators 4.1.2 Single-mode applicators 4.1.3 Traveling-wave applicators 4.2 Other design factors 4.2.1 Waveguide ty 4.2.2 Generator types 4.2.3 Flow types 5. Challenges in microwave-assisted heterogeneous catalysis 5.1 Reactor scale-up 5.2 Temperature measurement in microwave reactors 5.3 Microwave non-thermal effects 6. Numerical modeling for microwave-assisted heterogeneous catalysis 7. Conclusion Disclaimer Acknowledgements References Plasmonic Photocatalysis 1. Introduction 2. Advantages of plasmonic photocatalysis 2.1 Localized surface plasmon resonance (LSPR) in plasmonic metal nanostructures 2.2 Decay of LSP and formation of energetic charge carriers 2.3 Visible-light augmented low temperature catalysis on PMNs 2.4 Unique characteristics of plasmonic photocatalysis 3. LSPR-mediated enhancement pathways 3.1 LSPR-mediated electromagnetic field enhancement pathway 3.2 LSPR-mediated Landau damping pathway 3.3 Chemical interface damping (CID) 3.4 Plasmon-induced resonant energy transfer (PIRET) pathway 3.5 LSPR-mediated local heating pathway 4. LSPR-mediated photocatalytic mechanism 4.1 Photoredox mechanism 4.2 Menzel–Gomer–Redhead (MGR) Mechanism 5. Computational methods to understand and predict the plasmonic photocatalytic effect 5.1 Prediction of extinction, scattering and absorption spectra of PMNs 5.2 First-principle calculations to understand the mechanism of plasmonic photocatalysis 6 Future outlook and challenges Acknowledgements References Catalytic routes and mechanisms for vinyl acetate synthesis 1. Introduction 2. Historical VA synthesis methods 2.1 Acetoxylation of acetylene 2.1.1 Catalyst structure and support effects 2.1.2 Reaction kinetics and mechanisms 2.2 Homogeneous acetoxylation of ethylene 2.2.1 Catalyst structure 2.2.2 Reaction mechanisms 3. VA synthesis via heterogeneous oxidative acetoxylation of ethylene 3.1 Structure, activity and stability of bimetallic VA synthesis catalysts 3.1.1 Composition and reactivity of bimetallic catalysts 3.1.2 Effect of alkali promoters on catalyst structure, activity and stability 3.2 Reaction mechanism determined from surface science and DFT 3.3 Kinetics and mechanistic details in steady state catalytic cycles 4. Conclusion Acknowledgements References Precise composition/kinetic characterization of solid catalysts using temporal analysis of products 1. Introduction 2. Comparative features of different kinetic devices 2.1 TAP experimental configuration 2.2 Evolution of the methodology 2.3 Gas phase non-uniformity in different kinetic devices 3. Experimental formats 4. Theoretical tools 4.1 Diffusion only 4.2 Diffusion/Reaction 4.2.1 Thin zone TAP reactor 4.2.2 Moment-based reactivities 4.2.3 Time-dependent rate and concentration 5. Selected examples of TAP experiments probing composition/kinetics 5.1 Composition changes within a single pulse 5.2 Multipulse composition changes 5.2.1 Changing oxygen coverage 5.2.2 Probing surface oxygen vacancies 5.3 Pump/Probe surface composition dynamics 5.4 Titration of active sites at elevated temperatures 5.4.1 Irreversibly adsorbing molecules 5.4.2 Reversibly adsorbing molecules with momentary equilibrium 6. Conclusions Acknowledgements References The effect of surface phase oxides on the properties of supported metals and catalysis 1. Introduction 2. Brief overview of parameters involved in the catalytic performance of metal-supported catalysts 3. Surface properties of SPO compared with other oxide structures 3.1 Surface acidity of SPOs 3.2 Surface free energy of SPOs 3.3 Chemical reactivity of SPOs 4. SPOs as hierarchical metal support catalysts 4.1 Effect of SPOs on the structure and growth of the supported metal 4.2 Effect of SPOs on the electronic structure of metal atoms and particles 5. Effect of SPOs on MSIs and SMSIs 6. Synergistic catalytic effect induced by SPOs 7. Conclusions 8. Future prospects and opportunities Acknowledgements References Catalysis for production of jet fuel from renewable sources by hydrodeoxygenation and hydrocracking 1. Introduction 1.1 Biomass-derived biofuels 1.2 Biomass conversion – pyrolysis overview 2. Bio-oil composition and properties 3. Jet fuel composition and specifications 4. Bio-oil hydrotreatment 4.1 HDO of lignin-derived phenolic-monomer model compounds 4.1.1 Effect of the metal 4.1.2 Effect of the catalyst support 4.1.3 HDO of real bio-oil 4.2 Selective hydrocracking of triglycerides 5. Conclusions 6. Future prospects References Comprehending the application of 2D materials in biomass conversion catalysis 1. Introduction 2. Graphene and graphene derived materials for biomass conversion 3. Transition metal dichalcogenides as catalysts for biomass conversion 4. Other 2D catalytic materials for biomass conversion and future outlook 5. Conclusion Acknowledgements References Catalytic demonstration of mesoporosity in hierarchical zeolites 1. Defining hierarchically nanoporous zeolites 2. Synthetic strategies for hierarchical zeolites 2.1 Post-synthetic desilication/dealumination 2.2 Hard-templating strategy 2.3 Soft-templating strategy 3. Catalytic demonstration of hierarchical zeolites 3.1 Hierarchical zeolites as acid catalysts 3.1.1 Fluid catalytic cracking and hydrocracking 3.1.2 Hydroisomerization of n-alkane into branched isomers with high selectivity 3.1.3 Methanol-to-hydrocarbons with long catalyst lifetime 3.1.4 Catalytic conversions of bulky molecules by external acid sites: aromatic transalkylation and Friedel–Crafts reactions 3.1.5 Non-oxidative conversion of methane and natural gas 4. Conclusions Abbreviations References Titanate nanotubes produced by hydrothermal synthesis: study of catalytic and adsorptive properties 1. Hydrothermal preparation of titanate nanotubes 1.1 Conventional and microwave-assisted processes 1.2 Neutralization washing process 2. Structural properties and surface functionalization 2.1 Acid–Base properties 2.2 Hydroxylation 2.3 Doping strategy 2.4 Nanoparticle functionalization methods 3. Adsorptive properties 3.1 Organics (dyes, drugs, organic compounds) 3.2 Metal ions 4. Mode of action and applications 4.1 Catalysis 4.2 Plasmonic effect 4.3 Photoelectrocatalysis 4.4 Photocatalysis 4.5 Disinfection 4.6 Coating and thin films 4.6.1 Contact angle and hydrophobicity 5. Conclusions and outlook Abbreviations Acknowledgements References Catalytic reactions in ball mills 1. Mechanical forces and chemical reactions 2. Specific effects of ball milling for chemical reactions 3. Types of ball mills and their scalability 3.1 Tumbler or rotary ball mills 3.2 Attritor ball mills 3.3 Planetary ball mills 3.4 Shaker or mixer ball mills 3.5 Simoloyer ball mills 4. Mechanochemistry of catalyst synthesis 4.1 Top-down mechanochemical catalyst synthesis 4.2 Bottom-up mechanochemical catalyst synthesis 5. Catalytic reactions in ball mills 5.1 Solid–Solid reactions 5.2 Solid–Gas reactions 6. In situ analysis of milling effects 7. Concluding remarks and outlook References Ab initio machine learning for accelerating catalytic materials discovery 1. Introduction 2. A general picture of machine learning in the chemical sciences 2.1 Machine learning concepts 2.2 The general workflow of machine learning in the chemical sciences 2.3 Representation for chemical systems 2.4 Data 2.5 Techniques for efficient training 2.6 Prediction performance evaluation 3. Machine learning in heterogeneous catalytic materials discovery 3.1 Efficient prediction of catalytic performance 3.1.1 Descriptors and features 3.1.2 Predictive models on various surface systems for catalyst screening 3.2 Predictive evaluations on surface stability 4. A brief introduction to machine learning in homogeneous and enzyme catalytic materials discovery 5. Challenges and opportunities 5.1 Data scarcity 5.2 Universal surface features with localized nature 5.3 Inverse design 5.4 Interpretability 6. Conclusions Acknowledgements References In-situ studies of catalytic reactions over well-defined model catalyst 1. Introduction 1.1 Scanning tunneling microscopy 1.1.1 High-speed STM 1.1.2 NAP-STM 1.1.3 EC-STM 1.2 X-ray photoelectron spectroscopy (XPS) 1.2.1 NAP-XPS 1.3 Fourier transform infrared spectroscopy (FT-IR) 1.3.1 Polarization modulation IR reflection–absorption spectroscopy 2. Structure and dynamics of surface adsorbates: from UHV to condensed layers 2.1 High-speed STM: tracking the dynamic processes 2.2 Visualizing surface reconstruction by NAP-STM 2.3 Measuring surface segregation by NAP-XPS 2.4 Monitoring structural evolution via IRAS 3. CO oxidation 3.1 Structural evolution by NAP-STM 3.2 Structure and reaction kinetics by NAP-XPS 3.3 Structural evolution by PM-IRAS 4. CO2 reduction 4.1 EC-STM studies of electrochemical reduction of CO2/CO 4.2 Electrochemical CO2 reduction studied by NAP-XPS 4.3 CO2 hydrogenation studied by NAP-XPS and IRAS 5. Outlook Acknowledgements References Electrocatalysts 1. Introduction 2. Applications of electrocatalysts 2.1 Oxygen reduction reaction 2.1.1 Basics of oxygen reduction reaction 2.1.2 Catalysts for oxygen reduction reaction 2.1.2.1 Precious-metal-based catalysts for oxygen reduction reaction 2.1.2.2 Nonprecious-metal-based catalysts for oxygen reduction reaction 2.2 Hydrogen evolution reaction 2.2.1 Basics of hydrogen evolution reaction 2.2.2 Catalysts for hydrogen evolution reaction 2.2.2.1 Precious-metal-based catalysts for hydrogen evolution reaction 2.2.2.2 Nonprecious-metal-based catalysts for hydrogen evolution reaction 2.3 Oxygen evolution reaction 2.3.1 Basics of oxygen evolution reaction 2.3.2 Catalysts for oxygen evolution reaction 2.3.2.1 Precious-metal-based catalysts for oxygen evolution reaction 2.3.2.2 Nonprecious-metal-based catalysts for oxygen evolution reaction 2.4 Carbon dioxide reduction reaction 2.4.1 Basics of carbon dioxide reduction reaction 2.4.2 Catalysts for carbon dioxide reduction reaction 2.4.2.1 Metal-based catalysts for carbon dioxide reduction reaction 2.4.2.2 Nonmetal-based catalysts for carbon dioxide reduction reaction 2.5 Nitrogen reduction reaction 2.5.1 Basics of nitrogen reduction reaction 2.5.2 Catalysts for nitrogen reduction reaction 2.5.2.1 Metal-based catalysts for nitrogen reduction reaction 2.5.2.2 Non-metal-based catalysts for nitrogen reduction reaction 3. Summary and outlook References