Surface and Interfacial Defects in Nanomaterials for Sustainable Energy Production and Storage

Dr. Noé Arjona is a senior researcher at the Research Center in Advanced Materials (CIMAV, Mexico). His work focuses on interface engineering in nanomaterials for energy systems, particularly zinc–air batteries. He has published in leading journals in the field of electrochemistry. Dra. Lorena Álvarez Contreras (CIMAV, Mexico) advances defect/interface engineering nanomaterials for zinc–air and lithium batteries. She has authored widely cited publications and serves as editor and book chapter in the field of nanomaterials for sustainable energy production and storage. Dra. Minerva Guerra Balcázar is a full-time professor at the Universidad Autónoma de Querétaro (México) specializing in defect engineering for energy systems and sensors. With over 13 years of experience, she has co authored several publications and book chapters in this area.

• Preface xix1 Fundamentals of Nanomaterials in Energy Systems 1Ricardo Antonio Escalona-Villalpando, Fabiola Ilian Espinosa-Lagunes, Luis Gerardo Arriaga Hurtado, and Janet Ledesma-García1.1 Introduction 11.2 Conclusions 12References 122 Basics of Surface Defects: Types, Formation, and Impact 17H. Rojas-Chávez, M.A. Valdés-Madrigal, and J. M. Juárez-García2.1 Introduction 172.2 Surface Defect Typology 182.3 Surface Defect Formation 212.4 Impact of 2D Defects 232.5 Concluding Remarks 25References 263 Fundamentals of Interfacial Defects in Materials Science: Types, Formation, and Classification 29J. Moroni Mora Muñoz, I. Olvera Rodríguez, L. J. Salazar-Gastélum, and R. Castellanos-Espinoza3.1 Interfacial Defects 293.2 Grain Boundaries: Low-Angle and High-Angle Grain Boundaries 293.3 Twin Boundaries: Symmetrical Interfaces Within a Crystal 323.4 Free Surface Defects: Influence on Solid Interface Interactions with Other Phases 333.5 Impact of Interfacial Defects on the Material Properties 353.6 Grain Boundaries and Strengthening Mechanisms 363.7 Optical and Photocatalytic Properties: Enhancing Light Absorption and Catalysis 373.8 Free Surface Defects: Impact on Surface States and Carrier Dynamics 393.9 Role of Free Surface Defects on the Enhanced Permeability 413.10 Conclusions 43References 434 Thermodynamics and Kinetics of Formation of Surface and Interfacial Defects 47Juan Hernández-Tecorralco and Carlos M. Ramos-Castillo4.1 Defects in Thermodynamic Equilibrium 474.2 The Kinetics of Defect Formation 534.3 Summary 58References 585 Defects as Catalytic Sites in Energy Chemistry 61Beatriz Ruiz Camacho, Adriana Medina Ramírez, and José de Jesús Ramírez Minguela5.1 Defects as Active Sites 615.2 Defects as Active Sites for Electrochemical Reactions 625.3 Synthesis Methods for Defects 685.4 Identification of Defects 705.5 Conclusion and Perspectives 71References 726 Advanced Characterization Techniques for Defect and Interface Engineering 75José Béjar and Alfredo Aguilar-Elguezabal6.1 Introduction 756.2 Electron Microscopy Techniques 756.3 X-Ray Diffraction (XRD) 776.4 X-Ray Photoelectron Spectroscopy (XPS) 796.5 Raman Spectroscopy 806.6 Electron Paramagnetic Resonance (EPR) 826.7 Fourier Transform Infrared (FTIR) Spectroscopy 856.8 Conclusions 86References 867 Computational Modeling of Defects in Nanomaterials 89Carlos M. Ramos-Castillo and Juan Hernández-Tecorralco7.1 Defects Stability by Density Functional Theory 897.2 Electronic Descriptors in Catalysis 97References 1068 Defect Healing and Control Strategies in Energy Systems 109César Coello-Mauléón, Carlos Guzmán-Martínez, and Noé Arjona8.1 Introduction to Self-Healing Systems 1098.2 Thermodynamics and Kinetics Implication on Self-Healing Systems 1108.3 Mechanism Inside of Self-Healing 1128.4 Coupled Self-Healing in Electrodes, Electrolytes, and Interfaces 1158.5 Real-Time Monitoring 1208.6 Future Perspectives 122References 1239 Future Frontiers in Defect Science for Advanced Energy Technologies 127Lorena Álvarez Contreras, Noé Arjona, and Minerva Guerra Balcázar9.1 Introduction 1279.2 Evolving Paradigms: Trends and Prospects in Defect-Driven Nanomaterials 1289.3 Intersection with Other Disciplines: Collaborations and Synergies 1339.4 Roadmap for Future Research in Surface and Interfacial Defects in Nanomaterials 1369.5 Conclusions 139References 13910 Defects and Interface Engineering of MXenes: Heterojunction Hybrid Catalysts for Hydrogen Production 143Divyadharshini Satheesh, Gouranga Maharana, Rekha Pachaiappan, Kovendhan Manavalan, and D. Paul Joseph10.1 Defects 14310.2 Interface Engineering: A Brief Introduction 14510.3 Influence of Defects and Interfaces on the Characteristics of Materials 14510.4 Introduction to Hydrogen Production 14710.5 2D MXenes for Hydrogen Evolution Reactions 14910.6 Conclusion 15810.7 Future Perspectives 158References 15911 Defect and Interface Engineering in Electrocatalytic CO2 Reduction 163Narmadha Maharajan, Sampathkumar Prakasam, and Suresh Chinnathambi11.1 Introduction 16311.2 Types of Defects 16411.3 Methods to Create Defects 16511.4 Characterization of Defects 16611.5 Defect Engineering in Metal Electrocatalysts 16711.6 Effect of Surface Defect Sites on CO2 RR 17011.7 Impact of Defects in Carbon-Based Materials for CO2 RR 17311.8 Intrinsic Defect 17311.9 Single-Metal Atom Sites 17411.10 Challenges and Perspectives in CO2 RR 17511.11 Conclusion 176Acknowledgement 176References 17612 Defect and Interface Engineering in Fuel Production 179I. Velázquez-Hernández and M. Estévez12.1 Catalytic Defects in Alternative Fuel Synthesis 17912.2 Interfacial Considerations in Fuel Production 18012.3 Defect-Engineered Nanomaterials for Precision Fuel Synthesis 18312.4 Innovative Catalysts for Sustainable Fuel Synthesis 18512.5 Integration of Defects in Electrochemical Fuel Production 18612.6 Conclusions 187References 18713 Defect and Interface Engineering in Electrochemical Valorization of Biomass to Value-Added Chemicals 191Sampathkumar Prakasam, Narmadha Maharajan, and Suresh Chinnathambi13.1 Introduction 19113.2 Defect Engineering and Its Types 19313.3 Biomass Valorization and Its Types 19413.4 Defects and Interface Engineering in Electrochemical Valorization of Biomass 19613.5 Challenges in Electrochemical Biomass Valorization 20413.6 Future Perspectives and Conclusions 204References 20514 Defect and Interface Engineering in Fuel Cells 209Minerva Guerra Balcázar, Carlos Guzmán Martínez, and Alejandra Álvarez López14.1 Impact of Defects on Electrocatalytic Activity 20914.2 Defects on Noble Metal-Based Catalysts 21014.3 Defects in Alternative Non-platinum Catalysts 21314.4 Carbon-Based Materials and Their Modification with Defects 21414.5 Conclusions and Future Perspectives 214References 21515 Defect and Interface Engineering in Electrolyzers 217J.C. Cruz, B. Pamplona Solis, K. García Uitz, and M.P. Gurrola15.1 Introduction to Electrolyzers 21715.2 Materials Used as Catalysts in Electrolyzers 21915.3 Components of an Electrolysis System 22415.4 Common Problems in Materials Engineering 22515.5 Future Trends of PEMEL, AEL, and AEMEL 22615.6 Conclusions 227References 22816 Defect and Interface Engineering for the Oxygen Reduction Reaction 233Heriberto Cruz-Martínez, Lidia Santiago-Silva, Brenda García-Hilerio, and Víctor A. Franco-Luján16.1 Introduction 23316.2 Types and Effects of Defects in Graphene for ORR 23416.3 Roles of Vacancies in Graphene for ORR 23416.4 Roles of Doping in Graphene for ORR 23716.5 Conclusions 240Acknowledgments 241References 24117 Defect and Interface Engineering in Li-Ion Batteries 247Jesús Adrián Díaz–Real17.1 Introduction 24717.2 Defect Engineering in Li-Ion Batteries 24817.3 Interface Engineering in Li-Ion Batteries 25117.4 Experimental Techniques and Analytical Methods 25317.5 Challenges and Future Directions 25517.6 Conclusions 257References 25818 Defects and Interface Engineering in Na-Ion Batteries 261Zhen-Yi Gu, Xiao-Tong Wang, Xin-Xin Zhao, and Xing-Long Wu18.1 Defects in Electrode Materials 26118.2 Interface Engineering 26418.3 Summary 272References 27319 Defect and Interface Engineering in K-Ion Batteries 277Yahreli Audeves-Audeves, Raúl Castellanos-Espinoza, and Minerva Guerra Balcázar19.1 Introduction to Potassium-Ion Batteries 27719.2 Defect Engineering in Materials of Potassium-Ion Batteries 27919.3 Defects in Anode Materials Used in PIBs 28019.4 Defects in Cathode Materials Used in PIBs 28319.5 Recent Advances in PIBs Through Defect/Interface Engineering 28719.6 Applications and Future Perspectives 287References 28820 Defect and Interface Engineering in Lithium-Air Batteries 293Lorena Álvarez Contreras and J. Antonio Cruz-Navarro20.1 Electrochemical Dynamics of Li-Air Systems 29320.2 Defect-Driven Modulation of Lithium Reactivity 29420.3 Interface Engineering for Precision Oxygen Reaction 29520.4 Defect-Induced Stability Enhancements 29620.5 Interfaces and Long-Term Cyclability in Li-Air Systems 30220.6 Future Perspectives in Defect and Interface Engineering for Li-Air Batteries 30320.7 Conclusion 304References 30521 Defect and Interface Engineering in Zinc-Air Batteries 309Alejandro Arredondo-Espínola and Noé Arjona21.1 Introduction to Zinc-Air Batteries 30921.2 Types of Bifunctional Electrocatalyst for ZABs 31121.3 Defect and Interface Engineering Applied to Electrocatalysts 31321.4 Interface and Defect Engineering Applied to Different Rechargeable Zinc-air Batteries 31521.5 Conclusions and Perspectives 322References 32222 Addressing Surface and Interfacial Defects in Lithium–Sulfur Batteries 327Alexander Suárez-Barajas and Noé Arjona22.1 Introduction 32722.2 Lithium–Sulfur Batteries: Benefits and Mechanisms 32822.3 Challenges in Lithium–Sulfur Batteries 32822.4 Impact of Surface and Interfacial Defects in LSBs 33022.5 The Effect on Sulfur Cathodes in Li–S Batteries 33122.6 Effects of Surface Defects on Separators and Their Role in Addressing Li–S Battery Challenges 33422.7 Surface and Interfacial Defects in Lithium Metal Anodes for Li–S Batteries 33722.8 Conclusions and Future Perspectives 340References 34023 Engineering Defects in Advanced Battery Systems 343María Fernanda Bósquez-Cáceres, Juan P. Tafur, and Vivian Morera Córdova23.1 Introduction to Advanced Battery Technologies 34323.2 Fundamentals of Defect Engineering in Batteries 34623.3 Case Studies: Enhancing the Performance of Advanced Battery Systems 35123.4 Challenges and Future Perspectives in Defect Engineering 356References 35724 Defect and Interface Engineering in Electrochemical Pseudocapacitors Based on Carbon 361Zhipeng Sun and Xiaoyan Shi24.1 Introduction 36124.2 Defect Engineering in Carbon Materials: Insights and Applications 36124.3 Strategies for Defect Engineering 36524.4 Defect Characterization in Carbon Materials 36824.5 Applications in Electrochemical Pseudocapacitor Systems 37024.6 Surface/Interface Engineering 37624.7 Future Perspectives 37924.8 Conclusion 380References 38025 Metal Oxide-Based Electrochemical Supercapacitors: Performance Enhancement by Defects and Interface Engineering 383Poovitha Ganesan, Yuvashree Jayavelu, D. Paul Joseph, V. Ganesh, Rathika Rajendran, and Kovendhan Manavalan25.1 Introduction 38325.2 Classification of Supercapacitor 38625.3 Supercapacitor Components 39125.4 Synthesis Strategies for Electrode Materials 39325.5 Defect and Interface Engineering in Pseudocapacitors 39425.6 Characterization Techniques for Defects and Interface Analysis 39725.7 Conclusion 400References 40026 Defect and Interface Engineering in Electrochemical Pseudocapacitors Based on Pseudocapacitive Materials 405Próspero Acevedo-Peña26.1 Introduction 40526.2 MXenes 40626.3 Transition Metal Nitrides 41126.4 Conducting Polymers 414References 416Index 419