Graphdiyne : fundamentals and applications in renewable energy and electronics / edited by Yuliang Li

TABLE OF CONTENTS
Preface xi

1 Introduction 1
Yongjun Li and Yuliang Li

1.1 The Development of Carbon Materials 1

1.2 Models and Nomenclature 3

1.3 Brief Introduction of Graphdiyne 7

References 8

2 Basic Structure and Band Gap Engineering: Theoretical Study of GDYs 13
Feng He

2.1 Structures 13

2.1.1 Theoretical Prediction and Classification 13

2.1.2 Geometric Structures of GDYs 16

2.2 Electronic Structures 18

2.2.1 Dirac Cones in α-, β-, and 6,6,12-Graphynes 18

2.2.2 Semiconductor Properties of γ-Graphynes 20

2.2.3 Electronic Structures Comparison of GDYs 22

2.2.4 Structure and Size-Based Electronic Properties 24

2.2.5 Strain-Dependent Electronic Properties 29

2.3 Mechanical Properties 32

2.3.1 Mechanical Properties of GDYs 32

2.3.2 Mechanical Properties of γ-Graphyne 34

2.3.3 Mechanical Properties of γ-Graphdiyne 37

2.3.4 Mechanical Properties of γ-Graphynes Family 40

2.3.5 The Influence Factors on the Mechanical Properties of GDYs 43

2.4 Layers Structure of Bulk GDYs 46

2.4.1 Stacking Modes for Bilayer α-Graphyne 46

2.4.2 Stacking Modes for Bilayer γ-Graphyne 48

2.4.3 Stacking Modes for Bilayer γ-Graphdiyne 50

2.4.4 Identification on the Stacking Structures of GDY 51

2.5 Band Gap Engineering of GDYs 54

2.5.1 Influences of Nonmetal Doping 54

2.5.2 Influences of Chemical Modification and Functionalization 58

2.5.3 Tunable Band Gap Under Strain 64

2.5.4 Graphyne Nanoribbons under Strain or Electric Field 69

References 71

3 GDY Synthesis and Characterization 79
Yingjie Zhao, Qingyan Pan, and Hui Liu

3.1 Synthesis 79

3.1.1 Basic Chemistry 79

3.1.2 Cu-Surface-Mediated Synthesis 81

3.1.3 Template Synthesis 94

3.1.4 Interfacial Synthesis 103

3.1.5 Vapor–Liquid–Solid (VLS) Growth 103

3.1.6 Chemical Vapor Deposition (CVD) Growth 106

3.1.7 Explosion Approach 107

3.2 Characterization 108

3.2.1 Raman Spectroscopy 108

3.2.2 X-ray Photoelectron Spectroscopy (XPS) 111

3.2.3 X-ray Absorption Spectroscopy (XAS) 111

3.2.4 Microscope Technology 113

3.2.5 X-ray Diffraction (XRD) Technique 115

3.2.6 Others 115

3.3 Summary 117

References 118

4 Functionalization of GDYs 125
Changshui Huang and Ning Wang

4.1 Heteroatom Doping 125

4.1.1 Nitrogen and Phosphor Doping 126

4.1.2 Halogen Doping 134

4.1.3 Sulfur, Boron, Hydrogen, and Other Nonmetal Heteroatoms 138

4.1.4 Dual Heteroatom Doping 145

4.2 Metal Decoration 146

4.2.1 Metal Atomic Decoration 146

4.2.2 Metallic Compounds 150

4.3 Absorption of Guest Molecules 153

References 156

5 Graphdiyne-Based Materials in Catalytic Applications 165
Yurui Xue and Yuliang Li

5.1 Graphdiyne-Based Zero-Valent Metal Atomic Catalysts 166

5.1.1 Synthetic Strategy for GDY-Based ACs 166

5.1.2 Adsorption Geometry and Electronic Structures of GDY-Based ACs 168

5.1.3 Morphology and Valence States of GDY-Based ACs 168

5.1.4 Application of GDY-Based ACs 174

5.1.4.1 Applied for Water Splitting 174

5.1.4.2 Applied for Ammonia Synthesis at Ambient Conditions 176

5.1.4.3 Applied for Oxygen Reduction Reaction 180

5.1.4.4 Applied for Organic Reactions 180

5.2 GDY-Based Heterojunction Catalysts 182

5.2.1 Hydrogen Evolution Reaction on GDY-Based Heteros 184

5.2.2 Oxygen Evolution Reaction on GDY-Based Heterojunction 192

5.2.3 Photo-/Photoelectrocatalytic Oxygen Evolution Reaction 197

5.2.4 Applied for Overall Water Splitting 200

5.2.5 Applied for Other Catalysis 203

5.3 Graphdiyne-Based Metal-Free Catalysts 206

5.3.1 Applied for Water Splitting 206

5.3.2 Applied for Oxygen Reduction Reactions 208

5.3.3 Applied for Photocatalysis 211

References 214

6 Graphdiyne-Based Materials in Rechargeable Batteries Applications 221
Zicheng Zuo and Yuliang Li

6.1 Introduction 221

6.2 Lithium-Ion Battery Anodes 224

6.3 Graphdiyne Derivatives for LIB Anodes 235

6.4 Sodium Ion Battery Anodes 243

6.5 Electrochemical Interface 245

6.5.1 Function of Interface 245

6.5.2 Protection for LIBs Anodes 248

6.5.3 Protection for LIB Cathodes 253

6.6 Lithium–Sulfur Battery 259

6.7 Lithium Metal Anodes 262

6.8 Supercapacitor Electrodes 267

6.9 Fuel Cells 270

References 277

7 Graphdiyne-Based Materials in Solar Cells Applications 287
Tonggang Jiu and Chengjie Zhao

7.1 Perovskite Solar Cells 289

7.1.1 Graphdiyne-Based Materials in Interfacial Layers 289

7.1.2 Graphdiyne-Based Materials in Active Layers 296

7.2 Organic Solar Cells 304

7.3 Others 309

7.3.1 Quantum Dots Solar Cells 309

7.3.2 Dye-Sensitized Solar Cells 311

7.4 Future Perspectives 312

References 312

8 Graphdiyne: Electronics, Thermoelectrics, and Magnetism Applications 315
Jialiang Xu and Xiaodong Qian

8.1 Electronic Devices 315

8.2 Optic Devices 322

8.3 Thermoelectric Materials 331

8.4 Magnetism 332

References 336

9 Graphdiyne-Based Materials in Sensors and Separation Applications 341
Yanbing Guo, Chuanqi Pan, and Yuhua Zhu

9.1 Sensors 341

9.1.1 Biomolecules Sensor 341

9.1.1.1 DNA Detection 341

9.1.1.2 RNA and Amino Acids Detection 344

9.1.2 Small-Molecule Detection Sensor 346

9.1.2.1 Gas Sensor 346

9.1.2.2 Humidity Detection 350

9.1.2.3 Hydrogen Peroxide Detection 350

9.1.2.4 Glucose Detection 350

9.1.3 Other Sensors 352

9.2 Separation 352

9.2.1 Gas Separation 352

9.2.1.1 Hydrogen Separation 352

9.2.1.2 Oxygen Separation 354

9.2.1.3 Carbon Dioxide Separation 356

9.2.1.4 Helium Separation 356

9.2.2 Oil/Water Separation 358

9.3 Conclusion and Perspective 360

References 361

10 Perspectives 367
Yuliang Li

10.1 Chemical Synthesis Methodology and Aggregate Structures of Graphdiyne 369

10.2 Controllable Preparation of Highly Ordered Graphdiyne 370

10.3 Fundamental Physical Properties and Applications of Graphdiyne 371

Index 373

In Graphdiyne: Fundamentals and Applications in Renewable Energy and Electronics, accomplished chemist Dr. Yuliang Li delivers a practical and insightful compilation of theoretical and experimental developments in the study of graphdiyne. Of interest to both academics and industrial researchers in the fields of nanoscience, organic chemistry, carbon science, and renewable energies, the book systematically summarizes recent research into the exciting new material.

Discover information about the properties of graphdiyne through theoretical simulations and experimental characterizations, as well as the development of graphdiyne with appropriate preparation technology. Learn to create new graphdiyne-based materials and better understand its intrinsic properties. Find out about synthetic methodologies, the controlled growth of aggregated state structures, and structural characterization-- Provided by the publisher

ABOUT THE AUTHOR
Yuliang Li is Professor at the Institute of Chemistry, Chinese Academy of Sciences. He is the Academician of the Chinese Academy of Sciences. He worked as a visiting scholar and visiting professor in the Lab of Organic Chemistry at University of Amsterdam in Netherlands, the Radiation Lab at University of Notre Dame and Georgia Institute of Technology in USA, and Department of Chemistry at The University of Hong Kong. He has published more than 600 peer-reviewed scientific articles and invited reviews. He is the recipient of numerous awards including the Second-Class of National Natural Science Award of China (2014, 2002 and 2005), the Second-Class Award of Natural Science of Chinese Academy of Sciences (1999), the First-Class Award of Natural Science of Beijing (2014 and 2004), and The Prize for Scientific and Technological Progress of Ho Leung Ho Lee Foundation (2017).