{"product_id":"graphene-chemistry-isbn-9781119942122","title":"Graphene Chemistry","description":"\u003cp\u003e\u003cb\u003eWhat are the chemical aspects of graphene as a novel 2D material and how do they relate to the molecular structure?\u003c\/b\u003e This book addresses these important questions from a theoretical and computational standpoint. \u003c\/p\u003e \u003cp\u003e\u003ci\u003eGraphene Chemistry: Theoretical Perspectives\u003c\/i\u003e presents recent exciting developments to correlate graphene’s properties and functions to its structure through state-of-the-art computational studies. This book focuses on the chemistry aspect of the structure-property relationship for many fascinating derivatives of graphene; various properties such as electronic structure, magnetism, and chemical reactivity, as well as potential applications in energy storage, catalysis, and nanoelectronics are covered. The book also includes two chapters with significant experimental portions, demonstrating how deep insights can be obtained by joint experimental and theoretical efforts. \u003c\/p\u003e \u003cp\u003eTopics covered include:\u003c\/p\u003e \u003cul\u003e \u003cli\u003eGraphene ribbons: Edges, magnetism, preparation from unzipping, and electronic transport\u003c\/li\u003e \u003cli\u003eNanographenes: Properties, reactivity, and synthesis\u003c\/li\u003e \u003cli\u003eClar sextet rule in nanographene and graphene nanoribbons\u003c\/li\u003e \u003cli\u003ePorous graphene, nanomeshes, and graphene-based architecture and assemblies\u003c\/li\u003e \u003cli\u003eDoped graphene: Theory, synthesis, characterization and applications\u003c\/li\u003e \u003cli\u003eMechanisms of graphene growth in chemical vapor deposition\u003c\/li\u003e \u003cli\u003eSurface adsorption and functionalization of graphene\u003c\/li\u003e \u003cli\u003eConversion between graphene and graphene oxide\u003c\/li\u003e \u003cli\u003eApplications in gas separation, hydrogen storage, and catalysis\u003c\/li\u003e \u003c\/ul\u003e \u003cp\u003e\u003ci\u003eGraphene Chemistry: Theoretical Perspectives\u003c\/i\u003e provides a useful overview for computational and theoretical chemists who are active in this field and those who have not studied graphene before. It is also a valuable resource for experimentalist scientists working on graphene and related materials, who will benefit from many concepts and properties discussed here.\u003c\/p\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  \u003cp\u003e\u003cstrong\u003eDr De-en Jiang, Chemical Sciences Division, Oak Ridge National Laboratory, USA\u003c\/strong\u003e\u003cbr\u003eDr Jiang has been working on computational study of graphene since 2006. In the past five years, he has published 15 papers in this topic which have been cited over 340 times. He has also written two book chapters on graphene-related topics. Using computational methods, he demonstrated the chemical reactivity of graphene's zigzag edge and showed the critical size for the onset of magnetism in nanographenes. Together with his colleagues, he was also the first to show a proof of concept for the extraordinary gas-separating power of porous graphene. \u003c\/p\u003e\u003cp\u003e\u003cstrong\u003eDr Zhongfang Chen, Department of Chemistry, University of Puerto Rico, San Juan\u003c\/strong\u003e\u003cbr\u003eDr Chen is a computational chemist and computational nanomaterials scientist. He has published over 140 papers or book chapters and his papers have been cited more than 3200 times, giving him an h-index of 31. Nine papers have been highlighted by news media (Chem. \u0026amp; Eng. News and\/or Nachrichten aus der Chemie, Nature China) and one article was featured by Nature Chemistry. Dr Chen has been involved in research on carbon graphene and its non-carbon analogues since 2008, and has published around 20 papers in this field so far. He is investigating the intrinsic properties of pristine and functionalized carbon and non-carbon graphenes, and exploring their applications in nanoelectronics, nanocatalysis and nanosensors.\u003c\/p\u003e","brand":"Wiley","offers":[{"title":"Default Title","offer_id":47989307506917,"sku":"NP9781119942122","price":179.95,"currency_code":"USD","in_stock":false}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/1842\/7735\/files\/9781119942122.jpg?v=1761783605","url":"https:\/\/k12savings.com\/products\/graphene-chemistry-isbn-9781119942122","provider":"K12savings","version":"1.0","type":"link"}