Preface xix
1 Fundamentals of Nanomaterials in Energy Systems 1
Ricardo Antonio Escalona-Villalpando, Fabiola Ilian Espinosa-Lagunes, Luis Gerardo Arriaga Hurtado, and Janet Ledesma-García
1.1 Introduction 1
1.2 Conclusions 12
References 12
2 Basics of Surface Defects: Types, Formation, and Impact 17
H. Rojas-Chávez, M.A. Valdés-Madrigal, and J. M. Juárez-García
2.1 Introduction 17
2.2 Surface Defect Typology 18
2.3 Surface Defect Formation 21
2.4 Impact of 2D Defects 23
2.5 Concluding Remarks 25
References 26
3 Fundamentals of Interfacial Defects in Materials Science: Types, Formation, and Classification 29
J. Moroni Mora Muñoz, I. Olvera Rodríguez, L. J. Salazar-Gastélum, and R. Castellanos-Espinoza
3.1 Interfacial Defects 29
3.2 Grain Boundaries: Low-Angle and High-Angle Grain Boundaries 29
3.3 Twin Boundaries: Symmetrical Interfaces Within a Crystal 32
3.4 Free Surface Defects: Influence on Solid Interface Interactions with Other Phases 33
3.5 Impact of Interfacial Defects on the Material Properties 35
3.6 Grain Boundaries and Strengthening Mechanisms 36
3.7 Optical and Photocatalytic Properties: Enhancing Light Absorption and Catalysis 37
3.8 Free Surface Defects: Impact on Surface States and Carrier Dynamics 39
3.9 Role of Free Surface Defects on the Enhanced Permeability 41
3.10 Conclusions 43
References 43
4 Thermodynamics and Kinetics of Formation of Surface and Interfacial Defects 47
Juan Hernández-Tecorralco and Carlos M. Ramos-Castillo
4.1 Defects in Thermodynamic Equilibrium 47
4.2 The Kinetics of Defect Formation 53
4.3 Summary 58
References 58
5 Defects as Catalytic Sites in Energy Chemistry 61
Beatriz Ruiz Camacho, Adriana Medina Ramírez, and José de Jesús Ramírez Minguela
5.1 Defects as Active Sites 61
5.2 Defects as Active Sites for Electrochemical Reactions 62
5.3 Synthesis Methods for Defects 68
5.4 Identification of Defects 70
5.5 Conclusion and Perspectives 71
References 72
6 Advanced Characterization Techniques for Defect and Interface Engineering 75
José Béjar and Alfredo Aguilar-Elguezabal
6.1 Introduction 75
6.2 Electron Microscopy Techniques 75
6.3 X-Ray Diffraction (XRD) 77
6.4 X-Ray Photoelectron Spectroscopy (XPS) 79
6.5 Raman Spectroscopy 80
6.6 Electron Paramagnetic Resonance (EPR) 82
6.7 Fourier Transform Infrared (FTIR) Spectroscopy 85
6.8 Conclusions 86
References 86
7 Computational Modeling of Defects in Nanomaterials 89
Carlos M. Ramos-Castillo and Juan Hernández-Tecorralco
7.1 Defects Stability by Density Functional Theory 89
7.2 Electronic Descriptors in Catalysis 97
References 106
8 Defect Healing and Control Strategies in Energy Systems 109
César Coello-Mauléón, Carlos Guzmán-Martínez, and Noé Arjona
8.1 Introduction to Self-Healing Systems 109
8.2 Thermodynamics and Kinetics Implication on Self-Healing Systems 110
8.3 Mechanism Inside of Self-Healing 112
8.4 Coupled Self-Healing in Electrodes, Electrolytes, and Interfaces 115
8.5 Real-Time Monitoring 120
8.6 Future Perspectives 122
References 123
9 Future Frontiers in Defect Science for Advanced Energy Technologies 127
Lorena Álvarez Contreras, Noé Arjona, and Minerva Guerra Balcázar
9.1 Introduction 127
9.2 Evolving Paradigms: Trends and Prospects in Defect-Driven Nanomaterials 128
9.3 Intersection with Other Disciplines: Collaborations and Synergies 133
9.4 Roadmap for Future Research in Surface and Interfacial Defects in Nanomaterials 136
9.5 Conclusions 139
References 139
10 Defects and Interface Engineering of MXenes: Heterojunction Hybrid Catalysts for Hydrogen Production 143
Divyadharshini Satheesh, Gouranga Maharana, Rekha Pachaiappan, Kovendhan Manavalan, and D. Paul Joseph
10.1 Defects 143
10.2 Interface Engineering: A Brief Introduction 145
10.3 Influence of Defects and Interfaces on the Characteristics of Materials 145
10.4 Introduction to Hydrogen Production 147
10.5 2D MXenes for Hydrogen Evolution Reactions 149
10.6 Conclusion 158
10.7 Future Perspectives 158
References 159
11 Defect and Interface Engineering in Electrocatalytic CO2 Reduction 163
Narmadha Maharajan, Sampathkumar Prakasam, and Suresh Chinnathambi
11.1 Introduction 163
11.2 Types of Defects 164
11.3 Methods to Create Defects 165
11.4 Characterization of Defects 166
11.5 Defect Engineering in Metal Electrocatalysts 167
11.6 Effect of Surface Defect Sites on CO2 RR 170
11.7 Impact of Defects in Carbon-Based Materials for CO2 RR 173
11.8 Intrinsic Defect 173
11.9 Single-Metal Atom Sites 174
11.10 Challenges and Perspectives in CO2 RR 175
11.11 Conclusion 176
Acknowledgement 176
References 176
12 Defect and Interface Engineering in Fuel Production 179
I. Velázquez-Hernández and M. Estévez
12.1 Catalytic Defects in Alternative Fuel Synthesis 179
12.2 Interfacial Considerations in Fuel Production 180
12.3 Defect-Engineered Nanomaterials for Precision Fuel Synthesis 183
12.4 Innovative Catalysts for Sustainable Fuel Synthesis 185
12.5 Integration of Defects in Electrochemical Fuel Production 186
12.6 Conclusions 187
References 187
13 Defect and Interface Engineering in Electrochemical Valorization of Biomass to Value-Added Chemicals 191
Sampathkumar Prakasam, Narmadha Maharajan, and Suresh Chinnathambi
13.1 Introduction 191
13.2 Defect Engineering and Its Types 193
13.3 Biomass Valorization and Its Types 194
13.4 Defects and Interface Engineering in Electrochemical Valorization of Biomass 196
13.5 Challenges in Electrochemical Biomass Valorization 204
13.6 Future Perspectives and Conclusions 204
References 205
14 Defect and Interface Engineering in Fuel Cells 209
Minerva Guerra Balcázar, Carlos Guzmán Martínez, and Alejandra Álvarez López
14.1 Impact of Defects on Electrocatalytic Activity 209
14.2 Defects on Noble Metal-Based Catalysts 210
14.3 Defects in Alternative Non-platinum Catalysts 213
14.4 Carbon-Based Materials and Their Modification with Defects 214
14.5 Conclusions and Future Perspectives 214
References 215
15 Defect and Interface Engineering in Electrolyzers 217
J.C. Cruz, B. Pamplona Solis, K. García Uitz, and M.P. Gurrola
15.1 Introduction to Electrolyzers 217
15.2 Materials Used as Catalysts in Electrolyzers 219
15.3 Components of an Electrolysis System 224
15.4 Common Problems in Materials Engineering 225
15.5 Future Trends of PEMEL, AEL, and AEMEL 226
15.6 Conclusions 227
References 228
16 Defect and Interface Engineering for the Oxygen Reduction Reaction 233
Heriberto Cruz-Martínez, Lidia Santiago-Silva, Brenda García-Hilerio, and Víctor A. Franco-Luján
16.1 Introduction 233
16.2 Types and Effects of Defects in Graphene for ORR 234
16.3 Roles of Vacancies in Graphene for ORR 234
16.4 Roles of Doping in Graphene for ORR 237
16.5 Conclusions 240
Acknowledgments 241
References 241
17 Defect and Interface Engineering in Li-Ion Batteries 247
Jesús Adrián Díaz-Real
17.1 Introduction 247
17.2 Defect Engineering in Li-Ion Batteries 248
17.3 Interface Engineering in Li-Ion Batteries 251
17.4 Experimental Techniques and Analytical Methods 253
17.5 Challenges and Future Directions 255
17.6 Conclusions 257
References 258
18 Defects and Interface Engineering in Na-Ion Batteries 261
Zhen-Yi Gu, Xiao-Tong Wang, Xin-Xin Zhao, and Xing-Long Wu
18.1 Defects in Electrode Materials 261
18.2 Interface Engineering 264
18.3 Summary 272
References 273
19 Defect and Interface Engineering in K-Ion Batteries 277
Yahreli Audeves-Audeves, Raúl Castellanos-Espinoza, and Minerva Guerra Balcázar
19.1 Introduction to Potassium-Ion Batteries 277
19.2 Defect Engineering in Materials of Potassium-Ion Batteries 279
19.3 Defects in Anode Materials Used in PIBs 280
19.4 Defects in Cathode Materials Used in PIBs 283
19.5 Recent Advances in PIBs Through Defect/Interface Engineering 287
19.6 Applications and Future Perspectives 287
References 288
20 Defect and Interface Engineering in Lithium-Air Batteries 293
Lorena Álvarez Contreras and J. Antonio Cruz-Navarro
20.1 Electrochemical Dynamics of Li-Air Systems 293
20.2 Defect-Driven Modulation of Lithium Reactivity 294
20.3 Interface Engineering for Precision Oxygen Reaction 295
20.4 Defect-Induced Stability Enhancements 296
20.5 Interfaces and Long-Term Cyclability in Li-Air Systems 302
20.6 Future Perspectives in Defect and Interface Engineering for Li-Air Batteries 303
20.7 Conclusion 304
References 305
21 Defect and Interface Engineering in Zinc-Air Batteries 309
Alejandro Arredondo-Espínola and Noé Arjona
21.1 Introduction to Zinc-Air Batteries 309
21.2 Types of Bifunctional Electrocatalyst for ZABs 311
21.3 Defect and Interface Engineering Applied to Electrocatalysts 313
21.4 Interface and Defect Engineering Applied to Different Rechargeable Zinc-air Batteries 315
21.5 Conclusions and Perspectives 322
References 322
22 Addressing Surface and Interfacial Defects in Lithium-Sulfur Batteries 327
Alexander Suárez-Barajas and Noé Arjona
22.1 Introduction 327
22.2 Lithium-Sulfur Batteries: Benefits and Mechanisms 328
22.3 Challenges in Lithium-Sulfur Batteries 328
22.4 Impact of Surface and Interfacial Defects in LSBs 330
22.5 The Effect on Sulfur Cathodes in Li-S Batteries 331
22.6 Effects of Surface Defects on Separators and Their Role in Addressing Li-S Battery Challenges 334
22.7 Surface and Interfacial Defects in Lithium Metal Anodes for Li-S Batteries 337
22.8 Conclusions and Future Perspectives 340
References 340
23 Engineering Defects in Advanced Battery Systems 343
María Fernanda Bósquez-Cáceres, Juan P. Tafur, and Vivian Morera Córdova
23.1 Introduction to Advanced Battery Technologies 343
23.2 Fundamentals of Defect Engineering in Batteries 346
23.3 Case Studies: Enhancing the Performance of Advanced Battery Systems 351
23.4 Challenges and Future Perspectives in Defect Engineering 356
References 357
24 Defect and Interface Engineering in Electrochemical Pseudocapacitors Based on Carbon 361
Zhipeng Sun and Xiaoyan Shi
24.1 Introduction 361
24.2 Defect Engineering in Carbon Materials: Insights and Applications 361
24.3 Strategies for Defect Engineering 365
24.4 Defect Characterization in Carbon Materials 368
24.5 Applications in Electrochemical Pseudocapacitor Systems 370
24.6 Surface/Interface Engineering 376
24.7 Future Perspectives 379
24.8 Conclusion 380
References 380
25 Metal Oxide-Based Electrochemical Supercapacitors: Performance Enhancement by Defects and Interface Engineering 383
Poovitha Ganesan, Yuvashree Jayavelu, D. Paul Joseph, V. Ganesh, Rathika Rajendran, and Kovendhan Manavalan
25.1 Introduction 383
25.2 Classification of Supercapacitor 386
25.3 Supercapacitor Components 391
25.4 Synthesis Strategies for Electrode Materials 393
25.5 Defect and Interface Engineering in Pseudocapacitors 394
25.6 Characterization Techniques for Defects and Interface Analysis 397
25.7 Conclusion 400
References 400
26 Defect and Interface Engineering in Electrochemical Pseudocapacitors Based on Pseudocapacitive Materials 405
Próspero Acevedo-Peña
26.1 Introduction 405
26.2 MXenes 406
26.3 Transition Metal Nitrides 411
26.4 Conducting Polymers 414
References 416
Index 419
