{"product_id":"graphene-chemistry-9781119942122","title":"Graphene Chemistry","description":"\u003cb\u003eBook Synopsis\u003c\/b\u003e\u003cbr\u003eWhat are the chemical aspects of graphene as a novel 2D material and how do they relate to the molecular structure? This book addresses these important questions from a theoretical and computational standpoint.\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTable of Contents\u003c\/b\u003e\u003cbr\u003e\u003cp\u003eList of Contributors xv\u003c\/p\u003e \u003cp\u003ePreface xix\u003c\/p\u003e \u003cp\u003eAcknowledgements xxi\u003c\/p\u003e \u003cp\u003e\u003cb\u003e1 Introduction 1\u003c\/b\u003e\u003cb\u003e\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eDe-en Jiang and Zhongfang Chen\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2 Intrinsic Magnetism in Edge-Reconstructed Zigzag Graphene Nanoribbons 9\u003c\/b\u003e\u003cb\u003e\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eZexing Qu and Chungen Liu\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e2.1 Methodology 10\u003c\/p\u003e \u003cp\u003e2.1.1 Effective Valence Bond Model 10\u003c\/p\u003e \u003cp\u003e2.1.2 Density Matrix Renormalization Group Method 11\u003c\/p\u003e \u003cp\u003e2.1.3 Density Functional Theory Calculations 12\u003c\/p\u003e \u003cp\u003e2.2 Polyacene 12\u003c\/p\u003e \u003cp\u003e2.3 Polyazulene 14\u003c\/p\u003e \u003cp\u003e2.4 Edge-Reconstructed Graphene 17\u003c\/p\u003e \u003cp\u003e2.4.1 Energy Gap 17\u003c\/p\u003e \u003cp\u003e2.4.2 Frontier Molecular Orbitals 18\u003c\/p\u003e \u003cp\u003e2.4.3 Projected Density of States 19\u003c\/p\u003e \u003cp\u003e2.4.4 Spin Density in the Triplet State 20\u003c\/p\u003e \u003cp\u003e2.5 Conclusion 22\u003c\/p\u003e \u003cp\u003eAcknowledgments 23\u003c\/p\u003e \u003cp\u003eReferences 23\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3 Understanding Aromaticity of Graphene and Graphene Nanoribbons by the Clar Sextet Rule 29\u003c\/b\u003e\u003cb\u003e\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eDihua Wu, Xingfa Gao, Zhen Zhou, and Zhongfang Chen\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e3.1 Introduction 29\u003c\/p\u003e \u003cp\u003e3.1.1 Aromaticity and Clar Theory 30\u003c\/p\u003e \u003cp\u003e3.1.2 Previous Studies of Carbon Nanotubes 33\u003c\/p\u003e \u003cp\u003e3.2 Armchair Graphene Nanoribbons 34\u003c\/p\u003e \u003cp\u003e3.2.1 The Clar Structure of Armchair Graphene Nanoribbons 34\u003c\/p\u003e \u003cp\u003e3.2.2 Aromaticity of Armchair Graphene Nanoribbons and Band Gap Periodicity 37\u003c\/p\u003e \u003cp\u003e3.3 Zigzag Graphene Nanoribbons 40\u003c\/p\u003e \u003cp\u003e3.3.1 Clar Formulas of Zigzag Graphene Nanoribbons 40\u003c\/p\u003e \u003cp\u003e3.3.2 Reactivity of Zigzag Graphene Nanoribbons 40\u003c\/p\u003e \u003cp\u003e3.4 Aromaticity of Graphene 42\u003c\/p\u003e \u003cp\u003e3.5 Perspectives 44\u003c\/p\u003e \u003cp\u003eAcknowledgements 45\u003c\/p\u003e \u003cp\u003eReferences 45\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4 Physical Properties of Graphene Nanoribbons: Insights from First-Principles Studies 51\u003c\/b\u003e\u003cb\u003e\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eDana Krepel and Oded Hod\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e4.1 Introduction 51\u003c\/p\u003e \u003cp\u003e4.2 Electronic Properties of Graphene Nanoribbons 53\u003c\/p\u003e \u003cp\u003e4.2.1 Zigzag Graphene Nanoribbons 53\u003c\/p\u003e \u003cp\u003e4.2.2 Armchair Graphene Nanoribbons 56\u003c\/p\u003e \u003cp\u003e4.2.3 Graphene Nanoribbons with Finite Length 58\u003c\/p\u003e \u003cp\u003e4.2.4 Surface Chemical Adsorption 60\u003c\/p\u003e \u003cp\u003e4.3 Mechanical and Electromechanical Properties of GNRs 63\u003c\/p\u003e \u003cp\u003e4.4 Summary 66\u003c\/p\u003e \u003cp\u003eAcknowledgements 66\u003c\/p\u003e \u003cp\u003eReferences 66\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5 Cutting Graphitic Materials: A Promising Way to Prepare Graphene Nanoribbons 79\u003c\/b\u003e\u003cb\u003e\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eWenhua Zhang and Zhenyu Li\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e5.1 Introduction 79\u003c\/p\u003e \u003cp\u003e5.2 Oxidative Cutting of Graphene Sheets 80\u003c\/p\u003e \u003cp\u003e5.2.1 Cutting Mechanisms 80\u003c\/p\u003e \u003cp\u003e5.2.2 Controllable Cutting 83\u003c\/p\u003e \u003cp\u003e5.3 Unzipping Carbon Nanotubes 85\u003c\/p\u003e \u003cp\u003e5.3.1 Unzipping Mechanisms Based on Atomic Oxygen 86\u003c\/p\u003e \u003cp\u003e5.3.2 Unzipping Mechanisms Based on Oxygen Pairs 88\u003c\/p\u003e \u003cp\u003e5.4 Beyond Oxidative Cutting 91\u003c\/p\u003e \u003cp\u003e5.4.1 Metal Nanoparticle Catalyzed Cutting 92\u003c\/p\u003e \u003cp\u003e5.4.2 Cutting by Fluorination 95\u003c\/p\u003e \u003cp\u003e5.5 Summary 96\u003c\/p\u003e \u003cp\u003eReferences 96\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6 Properties of Nanographenes 101\u003c\/b\u003e\u003cb\u003e\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eMichael R. Philpott\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e6.1 Introduction 101\u003c\/p\u003e \u003cp\u003e6.2 Synthesis 103\u003c\/p\u003e \u003cp\u003e6.3 Computation 103\u003c\/p\u003e \u003cp\u003e6.4 Geometry of Zigzag-Edged Hexangulenes 104\u003c\/p\u003e \u003cp\u003e6.5 Geometry of Armchair-Edged Hexangulenes 107\u003c\/p\u003e \u003cp\u003e6.6 Geometry of Zigzag-Edged Triangulenes 110\u003c\/p\u003e \u003cp\u003e6.7 Magnetism of Zigzag-Edged Hexangulenes 112\u003c\/p\u003e \u003cp\u003e6.8 Magnetism of Zigzag-Edged Triangulenes 114\u003c\/p\u003e \u003cp\u003e6.9 Chimeric Magnetism 115\u003c\/p\u003e \u003cp\u003e6.10 Magnetism of Oligocenes, Bisanthene-Homologs, Squares and Rectangles 117\u003c\/p\u003e \u003cp\u003e6.10.1 Oligocene Series: C\u003csub\u003e4m+2\u003c\/sub\u003eH\u003csub\u003e2m+4\u003c\/sub\u003e (\u003ci\u003en\u003c\/i\u003e\u003csub\u003ea\u003c\/sub\u003e=1; \u003ci\u003em\u003c\/i\u003e=2, 3, 4 . . .) 117\u003c\/p\u003e \u003cp\u003e6.10.2 Bisanthene Series: C\u003csub\u003e8m+4\u003c\/sub\u003eH\u003csub\u003e2m+8\u003c\/sub\u003e (n\u003csub\u003ea\u003c\/sub\u003e 3; \u003ci\u003em\u003c\/i\u003e=2, 3, 4 . . .) 119\u003c\/p\u003e \u003cp\u003e6.10.3 Square and Rectangular Nano-Graphenes: C\u003csub\u003e8m+4\u003c\/sub\u003eH\u003csub\u003e2m+8\u003c\/sub\u003e (\u003ci\u003em\u003c\/i\u003e=2, 3, 4 . . .) 122\u003c\/p\u003e \u003cp\u003e6.11 Concluding Remarks 122\u003c\/p\u003e \u003cp\u003eAcknowledgment 123\u003c\/p\u003e \u003cp\u003eReferences 124\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7 Porous Graphene and Nanomeshes 129\u003c\/b\u003e\u003cb\u003e\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eYan Jiao, Marlies Hankel, Aijun Du, and Sean C. Smith\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e7.1 Introduction 129\u003c\/p\u003e \u003cp\u003e7.1.1 Graphene-Based Nanomeshes 130\u003c\/p\u003e \u003cp\u003e7.1.2 Graphene-Like Polymers 130\u003c\/p\u003e \u003cp\u003e7.1.3 Other Relevant Subjects 131\u003c\/p\u003e \u003cp\u003e7.1.3.1 Isotope Separation 131\u003c\/p\u003e \u003cp\u003e7.1.3.2 Van der Waals Correction for Density Functional Theory 132\u003c\/p\u003e \u003cp\u003e7.1.3.3 Potential Energy Surfaces for Hindered Molecular Motions Within the Narrow Pores 133\u003c\/p\u003e \u003cp\u003e7.2 Transition State Theory 134\u003c\/p\u003e \u003cp\u003e7.2.1 A Brief Introduction of the Idea 134\u003c\/p\u003e \u003cp\u003e7.2.2 Evaluating Partition Functions: The Well-Separated “Reactant” State 136\u003c\/p\u003e \u003cp\u003e7.2.3 Evaluating Partition Functions: The Fully Coupled 4D TS Calculation 137\u003c\/p\u003e \u003cp\u003e7.2.4 Evaluating Partition Functions: Harmonic Approximation for the TS Derived Directly from Density Functional Theory Calculations 138\u003c\/p\u003e \u003cp\u003e7.3 Gas and Isotope Separation 139\u003c\/p\u003e \u003cp\u003e7.3.1 Gas Separation and Storage by Porous Graphene 139\u003c\/p\u003e \u003cp\u003e7.3.1.1 Porous Graphene for Hydrogen Purification and Storage 139\u003c\/p\u003e \u003cp\u003e7.3.1.2 Porous Graphene for Isotope Separation 140\u003c\/p\u003e \u003cp\u003e7.3.2 Nitrogen Functionalized Porous Graphene for Hydrogen Purification\/Storage and Isotope Separation 140\u003c\/p\u003e \u003cp\u003e7.3.2.1 Introduction 140\u003c\/p\u003e \u003cp\u003e7.3.2.2 NPG and its Asymmetrically Doped Version for D\u003csub\u003e2\u003c\/sub\u003e\/H\u003csub\u003e2\u003c\/sub\u003e Separation – A Case Study 141\u003c\/p\u003e \u003cp\u003e7.3.3 Graphdiyne for Hydrogen Purification 144\u003c\/p\u003e \u003cp\u003e7.4 Conclusion and Perspectives 147\u003c\/p\u003e \u003cp\u003eAcknowledgement 147\u003c\/p\u003e \u003cp\u003eReferences 147\u003c\/p\u003e \u003cp\u003e\u003cb\u003e8 Graphene-Based Architecture and Assemblies 153\u003c\/b\u003e\u003cb\u003e\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eHongyan Guo, Rui Liu, Xiao Cheng Zeng, and Xiaojun Wu\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e8.1 Introduction 153\u003c\/p\u003e \u003cp\u003e8.2 Fullerene Polymers 154\u003c\/p\u003e \u003cp\u003e8.3 Carbon Nanotube Superarchitecture 156\u003c\/p\u003e \u003cp\u003e8.4 Graphene Superarchitectures 160\u003c\/p\u003e \u003cp\u003e8.5 C\u003csub\u003e60\u003c\/sub\u003e\/Carbon Nanotube\/Graphene Hybrid Superarchitectures 163\u003c\/p\u003e \u003cp\u003e8.5.1 Nanopeapods 163\u003c\/p\u003e \u003cp\u003e8.5.2 Carbon Nanobuds 165\u003c\/p\u003e \u003cp\u003e8.5.3 Graphene Nanobuds 168\u003c\/p\u003e \u003cp\u003e8.5.4 Nanosieves and Nanofunnels 169\u003c\/p\u003e \u003cp\u003e8.6 Boron-Nitride Nanotubes and Monolayer Superarchitectures 171\u003c\/p\u003e \u003cp\u003e8.7 Conclusion 173\u003c\/p\u003e \u003cp\u003eAcknowledgments 173\u003c\/p\u003e \u003cp\u003eReferences 174\u003c\/p\u003e \u003cp\u003e\u003cb\u003e9 Doped Graphene: Theory, Synthesis, Characterization, and Applications 183\u003c\/b\u003e\u003cb\u003e\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eFlorentino López-Urías, Ruitao Lv, Humberto Terrones, and Mauricio Terrones\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e9.1 Introduction 183\u003c\/p\u003e \u003cp\u003e9.2 Substitutional Doping of Graphene Sheets 184\u003c\/p\u003e \u003cp\u003e9.3 Substitutional Doping of Graphene Nanoribbons 194\u003c\/p\u003e \u003cp\u003e9.4 Synthesis and Characterization Techniques of Doped Graphene 196\u003c\/p\u003e \u003cp\u003e9.5 Applications of Doped Graphene Sheets and Nanoribbons 200\u003c\/p\u003e \u003cp\u003e9.6 Future Work 201\u003c\/p\u003e \u003cp\u003eAcknowledgments 202\u003c\/p\u003e \u003cp\u003eReferences 202\u003c\/p\u003e \u003cp\u003e\u003cb\u003e10 Adsorption of Molecules on Graphene 209\u003c\/b\u003e\u003cb\u003e\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eO. Leenaerts, B. Partoens, and F. M. Peeters\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e10.1 Introduction 209\u003c\/p\u003e \u003cp\u003e10.2 Physisorption versus Chemisorption 210\u003c\/p\u003e \u003cp\u003e10.3 General Aspects of Adsorption of Molecules on Graphene 212\u003c\/p\u003e \u003cp\u003e10.4 Various Ways of Doping Graphene with Molecules 215\u003c\/p\u003e \u003cp\u003e10.4.1 Open-Shell Adsorbates 215\u003c\/p\u003e \u003cp\u003e10.4.2 Inert Adsorbates 217\u003c\/p\u003e \u003cp\u003e10.4.3 Electrochemical Surface Transfer Doping 220\u003c\/p\u003e \u003cp\u003e10.5 Enhancing the Graphene-Molecule Interaction 221\u003c\/p\u003e \u003cp\u003e10.5.1 Substitutional Doping 221\u003c\/p\u003e \u003cp\u003e10.5.2 Adatoms and Adlayers 222\u003c\/p\u003e \u003cp\u003e10.5.3 Edges and Defects 224\u003c\/p\u003e \u003cp\u003e10.5.4 External Electric Fields 224\u003c\/p\u003e \u003cp\u003e10.5.5 Surface Bending 225\u003c\/p\u003e \u003cp\u003e10.6 Conclusion 226\u003c\/p\u003e \u003cp\u003eReferences 226\u003c\/p\u003e \u003cp\u003e\u003cb\u003e11 Surface Functionalization of Graphene 233\u003c\/b\u003e\u003cb\u003e\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eMaria Peressi\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e11.1 Introduction 233\u003c\/p\u003e \u003cp\u003e11.2 Functionalized Graphene: Properties and Challenges 236\u003c\/p\u003e \u003cp\u003e11.3 Theoretical Approach 237\u003c\/p\u003e \u003cp\u003e11.4 Interaction of Graphene with Specific Atoms and Functional Groups 238\u003c\/p\u003e \u003cp\u003e11.4.1 Interaction with Hydrogen 238\u003c\/p\u003e \u003cp\u003e11.4.2 Interaction with Oxygen 240\u003c\/p\u003e \u003cp\u003e11.4.3 Interaction with Hydroxyl Groups 241\u003c\/p\u003e \u003cp\u003e11.4.4 Interaction with Other Atoms, Molecules, and Functional Groups 245\u003c\/p\u003e \u003cp\u003e11.5 Surface Functionalization of Graphene Nanoribbons 247\u003c\/p\u003e \u003cp\u003e11.6 Conclusions 248\u003c\/p\u003e \u003cp\u003eReferences 249\u003c\/p\u003e \u003cp\u003e\u003cb\u003e12 Mechanisms of Graphene Chemical Vapor Deposition (CVD) Growth 255\u003c\/b\u003e\u003cb\u003e\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eXiuyun Zhang, Qinghong Yuan, Haibo Shu, and Feng Ding\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e12.1 Background 255\u003c\/p\u003e \u003cp\u003e12.1.1 Graphene and Defects in Graphene 255\u003c\/p\u003e \u003cp\u003e12.1.2 Comparison of Methods of Graphene Synthesis 257\u003c\/p\u003e \u003cp\u003e12.1.3 Graphene Chemical Vapor Deposition (CVD) Growth 257\u003c\/p\u003e \u003cp\u003e12.1.3.1 The Status of Graphene CVD Growth 257\u003c\/p\u003e \u003cp\u003e12.1.3.2 Phenomenological Mechanism 260\u003c\/p\u003e \u003cp\u003e12.1.3.3 Challenges in Graphene CVD Growth 260\u003c\/p\u003e \u003cp\u003e12.2 The Initial Nucleation Stage of Graphene CVD Growth 261\u003c\/p\u003e \u003cp\u003e12.2.1 C Precursors on Catalyst Surfaces 262\u003c\/p\u003e \u003cp\u003e12.2.2 The \u003ci\u003esp\u003c\/i\u003e C Chain on Catalyst Surfaces 262\u003c\/p\u003e \u003cp\u003e12.2.3 The \u003ci\u003esp\u003c\/i\u003e\u003csup\u003e2\u003c\/sup\u003e Graphene Islands 263\u003c\/p\u003e \u003cp\u003e12.2.4 The Magic Sized \u003ci\u003esp\u003c\/i\u003e\u003csup\u003e2\u003c\/sup\u003e Carbon Clusters 264\u003c\/p\u003e \u003cp\u003e12.2.5 Nucleation of Graphene on Terrace versus Near Step 266\u003c\/p\u003e \u003cp\u003e12.3 Continuous Growth of Graphene 271\u003c\/p\u003e \u003cp\u003e12.3.1 The Upright Standing Graphene Formation on Catalyst Surfaces 271\u003c\/p\u003e \u003cp\u003e12.3.2 Edge Reconstructions on Metal Surfaces 273\u003c\/p\u003e \u003cp\u003e12.3.3 Growth Rate of Graphene and Shape Determination 275\u003c\/p\u003e \u003cp\u003e12.3.4 Nonlinear Growth of Graphene on Ru and Ir Surfaces 276\u003c\/p\u003e \u003cp\u003e12.4 Graphene Orientation Determination in CVD Growth 278\u003c\/p\u003e \u003cp\u003e12.5 Summary and Perspectives 280\u003c\/p\u003e \u003cp\u003eReferences 282\u003c\/p\u003e \u003cp\u003e\u003cb\u003e13 From Graphene to Graphene Oxide and Back 291\u003c\/b\u003e\u003cb\u003e\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eXingfa Gao, Yuliang Zhao, and Zhongfang Chen\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e13.1 Introduction 291\u003c\/p\u003e \u003cp\u003e13.2 From Graphene to Graphene Oxide 292\u003c\/p\u003e \u003cp\u003e13.2.1 Modeling Using Cluster Models 292\u003c\/p\u003e \u003cp\u003e13.2.1.1 Oxidative Etching of Armchair Edges 292\u003c\/p\u003e \u003cp\u003e13.2.1.2 Oxidative Etching of Zigzag Edges 293\u003c\/p\u003e \u003cp\u003e13.2.1.3 Linear Oxidative Unzipping 294\u003c\/p\u003e \u003cp\u003e13.2.1.4 Spins upon Linear Oxidative Unzipping 296\u003c\/p\u003e \u003cp\u003e13.3 Modeling Using PBC Models 297\u003c\/p\u003e \u003cp\u003e13.3.1 Oxidative Creation of Vacancy Defects 297\u003c\/p\u003e \u003cp\u003e13.3.2 Oxidative Etching of Vacancy Defects 298\u003c\/p\u003e \u003cp\u003e13.3.3 Linear Oxidative Unzipping 299\u003c\/p\u003e \u003cp\u003e13.3.4 Linear Oxidative Cutting 300\u003c\/p\u003e \u003cp\u003e13.4 From Graphene Oxide back to Graphene 302\u003c\/p\u003e \u003cp\u003e13.4.1 Modeling Using Cluster Models 302\u003c\/p\u003e \u003cp\u003e13.4.1.1 Cluster Models for Graphene Oxide 302\u003c\/p\u003e \u003cp\u003e13.4.1.2 Hydrazine De-Epoxidation 302\u003c\/p\u003e \u003cp\u003e13.4.1.3 Thermal De-Hydroxylation 307\u003c\/p\u003e \u003cp\u003e13.4.1.4 Thermal De-Carbonylation and De-Carboxylation 308\u003c\/p\u003e \u003cp\u003e13.4.1.5 Temperature Effect on De-Epoxidation and De-Hydroxylation 309\u003c\/p\u003e \u003cp\u003e13.4.1.6 Residual Groups of Graphene Oxide Reduced by Hydrazine and Heat 311\u003c\/p\u003e \u003cp\u003e13.4.2 Modeling Using Periodic Boundary Conditions 312\u003c\/p\u003e \u003cp\u003e13.4.2.1 Hydrazine De-Epoxidation 312\u003c\/p\u003e \u003cp\u003e13.4.2.2 Thermal De-Epoxidation 313\u003c\/p\u003e \u003cp\u003e13.5 Concluding Remarks 314\u003c\/p\u003e \u003cp\u003eAcknowledgement 314\u003c\/p\u003e \u003cp\u003eReferences 314\u003c\/p\u003e \u003cp\u003e\u003cb\u003e14 Electronic Transport in Graphitic Carbon Nanoribbons 319\u003c\/b\u003e\u003cb\u003e\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eEduardo Costa Girão, Liangbo Liang, Jonathan Owens, Eduardo Cruz-Silva, Bobby G. Sumpter, and Vincent Meunier\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e14.1 Introduction 319\u003c\/p\u003e \u003cp\u003e14.2 Theoretical Background 320\u003c\/p\u003e \u003cp\u003e14.2.1 Electronic Structure 320\u003c\/p\u003e \u003cp\u003e14.2.1.1 Density Functional Theory 320\u003c\/p\u003e \u003cp\u003e14.2.1.2 Semi-Empirical Methods 320\u003c\/p\u003e \u003cp\u003e14.2.2 Electronic Transport at the Nanoscale 322\u003c\/p\u003e \u003cp\u003e14.3 From Graphene to Ribbons 324\u003c\/p\u003e \u003cp\u003e14.3.1 Graphene 324\u003c\/p\u003e \u003cp\u003e14.3.2 Graphene Nanoribbons 325\u003c\/p\u003e \u003cp\u003e14.4 Graphene Nanoribbon Synthesis and Processing 329\u003c\/p\u003e \u003cp\u003e14.5 Tailoring GNR’s Electronic Properties 330\u003c\/p\u003e \u003cp\u003e14.5.1 Defect-Based Modifications of the Electronic Properties 331\u003c\/p\u003e \u003cp\u003e14.5.1.1 Non-Hexagonal Rings 331\u003c\/p\u003e \u003cp\u003e14.5.1.2 Edge and Bulk Disorder 332\u003c\/p\u003e \u003cp\u003e14.5.2 Electronic Properties of Chemically Doped Graphene Nanoribbons 332\u003c\/p\u003e \u003cp\u003e14.5.2.1 Substitutional Doping of Graphene Nanoribbons 332\u003c\/p\u003e \u003cp\u003e14.5.2.2 Chemical Functionalization of Graphene Nanoribbons 333\u003c\/p\u003e \u003cp\u003e14.5.3 GNR Assemblies 334\u003c\/p\u003e \u003cp\u003e14.5.3.1 Nanowiggles 334\u003c\/p\u003e \u003cp\u003e14.5.3.2 Antidots and Junctions 335\u003c\/p\u003e \u003cp\u003e14.5.3.3 GNR Rings 335\u003c\/p\u003e \u003cp\u003e14.5.3.4 GNR Stacking 336\u003c\/p\u003e \u003cp\u003e14.6 Thermoelectric Properties of Graphene-Based Materials 336\u003c\/p\u003e \u003cp\u003e14.6.1 Thermoelectricity 336\u003c\/p\u003e \u003cp\u003e14.6.2 Thermoelectricity in Carbon 336\u003c\/p\u003e \u003cp\u003e14.7 Conclusions 338\u003c\/p\u003e \u003cp\u003eAcknowledgements 339\u003c\/p\u003e \u003cp\u003eReferences 339\u003c\/p\u003e \u003cp\u003e\u003cb\u003e15 Graphene-Based Materials as Nanocatalysts 347\u003c\/b\u003e\u003cb\u003e\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eFengyu Li and Zhongfang Chen\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e15.1 Introduction 347\u003c\/p\u003e \u003cp\u003e15.2 Electrocatalysts 347\u003c\/p\u003e \u003cp\u003e15.2.1 N-Graphene 348\u003c\/p\u003e \u003cp\u003e15.2.2 N-Graphene-NP Nanocomposites 350\u003c\/p\u003e \u003cp\u003e15.2.3 Non-Pt Metal on the Porphyrin-Like Subunits in Graphene 351\u003c\/p\u003e \u003cp\u003e15.2.4 Graphyne 352\u003c\/p\u003e \u003cp\u003e15.3 Photocatalysts 353\u003c\/p\u003e \u003cp\u003e15.3.1 TiO2-Graphene Nanocomposite 353\u003c\/p\u003e \u003cp\u003e15.3.2 Graphitic Carbon Nitrides (g-C\u003csub\u003e3\u003c\/sub\u003eN\u003csub\u003e4\u003c\/sub\u003e) 355\u003c\/p\u003e \u003cp\u003e15.4 CO Oxidation 356\u003c\/p\u003e \u003cp\u003e15.4.1 Metal-Embedded Graphene 357\u003c\/p\u003e \u003cp\u003e15.4.2 Metal-Graphene Oxide 358\u003c\/p\u003e \u003cp\u003e15.4.3 Metal-Graphene under Mechanical Strain 359\u003c\/p\u003e \u003cp\u003e15.4.4 Metal-Embedded Graphene under an External Electric Field 360\u003c\/p\u003e \u003cp\u003e15.4.5 Porphyrin-Like Fe\/N\/C Nanomaterials 361\u003c\/p\u003e \u003cp\u003e15.4.6 Si-Embedded Graphene 361\u003c\/p\u003e \u003cp\u003e15.4.7 Experimental Aspects 361\u003c\/p\u003e \u003cp\u003e15.5 Others 362\u003c\/p\u003e \u003cp\u003e15.5.1 Propene Epoxidation 362\u003c\/p\u003e \u003cp\u003e15.5.2 Nitromethane Combustion 362\u003c\/p\u003e \u003cp\u003e15.6 Conclusion 363\u003c\/p\u003e \u003cp\u003eAcknowledgements 364\u003c\/p\u003e \u003cp\u003eReferences 364\u003c\/p\u003e \u003cp\u003e\u003cb\u003e16 Hydrogen Storage in Graphene 371\u003c\/b\u003e\u003cb\u003e\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eYafei Li and Zhongfang Chen\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e16.1 Introduction 371\u003c\/p\u003e \u003cp\u003e16.2 Hydrogen Storage in Molecule Form 373\u003c\/p\u003e \u003cp\u003e16.2.1 Hydrogen Storage in Graphene Sheets 373\u003c\/p\u003e \u003cp\u003e16.2.2 Hydrogen Storage in Metal Decorated Graphene 374\u003c\/p\u003e \u003cp\u003e16.2.2.1 Lithium Decorated Graphene 375\u003c\/p\u003e \u003cp\u003e16.2.2.2 Calcium Decorated Graphene 376\u003c\/p\u003e \u003cp\u003e16.2.2.3 Transition Metal Decorated Graphene 377\u003c\/p\u003e \u003cp\u003e16.2.3 Hydrogen Storage in Graphene Networks 377\u003c\/p\u003e \u003cp\u003e16.2.3.1 Covalently Bonded Graphene 378\u003c\/p\u003e \u003cp\u003e16.2.4 Notes to Computational Methods 381\u003c\/p\u003e \u003cp\u003e16.3 Hydrogen Storage in Atomic Form 382\u003c\/p\u003e \u003cp\u003e16.3.1 Graphane 382\u003c\/p\u003e \u003cp\u003e16.3.2 Chemical Storage of Hydrogen by Spillover 383\u003c\/p\u003e \u003cp\u003e16.4 Conclusion 386\u003c\/p\u003e \u003cp\u003eAcknowledgements 386\u003c\/p\u003e \u003cp\u003eReferences 386\u003c\/p\u003e \u003cp\u003e\u003cb\u003e17 Linking Theory to Reactivity and Properties of Nanographenes 393\u003c\/b\u003e\u003cb\u003e\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eQun Ye, Zhe Sun, Chunyan Chi, and Jishan Wu\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e17.1 Introduction 393\u003c\/p\u003e \u003cp\u003e17.2 Nanographenes with Only Armchair Edges 394\u003c\/p\u003e \u003cp\u003e17.3 Nanographenes with Both Armchair and Zigzag Edges 397\u003c\/p\u003e \u003cp\u003e17.3.1 Structure of Rylenes 398\u003c\/p\u003e \u003cp\u003e17.3.2 Chemistry at the Armchair Edges of Rylenes 398\u003c\/p\u003e \u003cp\u003e17.3.3 Anthenes and Periacenes 402\u003c\/p\u003e \u003cp\u003e17.4 Nanographene with Only Zigzag Edges 405\u003c\/p\u003e \u003cp\u003e17.4.1 Phenalenyl-Based Open-Shell Systems 406\u003c\/p\u003e \u003cp\u003e17.5 Quinoidal Nanographenes 411\u003c\/p\u003e \u003cp\u003e17.5.1 Bis(Phenalenyls) 412\u003c\/p\u003e \u003cp\u003e17.5.2 Zethrenes 414\u003c\/p\u003e \u003cp\u003e17.5.3 Indenofluorenes 417\u003c\/p\u003e \u003cp\u003e17.6 Conclusion 417\u003c\/p\u003e \u003cp\u003eReferences 418\u003c\/p\u003e \u003cp\u003e\u003cb\u003e18 Graphene Moiré Supported Metal Clusters for Model Catalytic Studies 425\u003c\/b\u003e\u003cb\u003e\u003cbr\u003e \u003c\/b\u003e\u003ci\u003eBradley F. Habenicht, Ye Xu, and Li Liu\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e18.1 Introduction 425\u003c\/p\u003e \u003cp\u003e18.2 Graphene Moiré on Ru(0001) 426\u003c\/p\u003e \u003cp\u003e18.3 Metal Cluster Formation on g\/Ru(0001) 430\u003c\/p\u003e \u003cp\u003e18.4 Two-dimensional Au Islands on g\/Ru(0001) and its Catalytic Activity 434\u003c\/p\u003e \u003cp\u003e18.5 Summary 440\u003c\/p\u003e \u003cp\u003eAcknowledgments 441\u003c\/p\u003e \u003cp\u003eReferences 441\u003c\/p\u003e \u003cp\u003eIndex 447\u003c\/p\u003e","brand":"John Wiley \u0026 Sons Inc","offers":[{"title":"Default Title","offer_id":49528867258711,"sku":"9781119942122","price":128.2,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0817\/1739\/5799\/files\/9781119942122.jpg?v=1731873337","url":"https:\/\/bookcurl.com\/products\/graphene-chemistry-9781119942122","provider":"Book Curl","version":"1.0","type":"link"}