Modeling Electrochemical Energy Storage at the Atomic Scale (eBook)

Martin Korth (Herausgeber)

eBook Download: PDF

2018 | 1st ed. 2018
VIII, 145 Seiten
Springer International Publishing (Verlag)
978-3-030-00593-1 (ISBN)

Infos

The series Topics in Current Chemistry Collections presents critical reviews from the journal Topics in Current Chemistry organized in topical volumes. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience.

Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field.

The chapters 'Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions' and 'Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes-A Review' are available open access under a CC BY 4.0 License via link.springer.com.

Inhalt

Contents 6
Preface 7
Fundamental Challenges for Modeling Electrochemical Energy Storage Systems at the Atomic Scale 9
Abstract 9
1 Introduction 9
2 Basic Principles of Battery Operation 11
3 Computational Methods 13
4 Descriptors 14
5 Dendrite Growth in Batteries 14
6 Structure of Interfaces in Electrochemical Storage Devices 17
6.1 Grand-Canonical Approach to Consider the Presence of Electrolytes at Interfaces 17
6.2 Description of Electrolytes in Implicit Solvent Models 19
6.3 Explicit Atomistic Modeling of ElectrodeElectrolyte Interfaces 22
7 Atomistic Modeling of Bulk Electrode Properties 24
8 Conclusions 26
Acknowledgements 26
References 26
Interfaces and Materials in Lithium Ion Batteries: Challenges for Theoretical Electrochemistry 31
Abstract 31
1 Terminology 32
2 Introduction to Electrochemical Energy Storage Devices 33
3 Introduction to Lithium Ion Cell Chemistry 36
4 Anode Materials for LIBs 38
4.1 Lithium Metal, the Ancestor Anode of LIB Electrodes 38
4.2 Classification of Anode Materials 38
4.3 Graphitic and Non-Graphitic Carbon Anodes 39
4.4 Lithium Titanate 41
5 Cathode Materials for Lithium Ion Batteries 41
6 Electrolytes for LIBs 46
7 Conclusion 53
References 53
Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions 60
Abstract 60
1 Introduction 61
1.1 Methods and Force Fields 63
1.2 Plan of this Report 64
2 Ethylene Carbonate and Propylene Carbonate Liquids 64
2.1 Molecular Mobilities 66
2.2 Dielectric Constants and Relaxation Times 69
2.3 Non-linear Polarization Response 70
2.4 Electrochemical Double-Layer Capacitor Based on CNT Forests 70
3 Empirically Scaled Partial Charges for Li...Carbonate Interactions 73
3.1 Free Energy Results and Quasi-Chemical Theory (QCT) 73
3.2 Radial Distribution Function 75
3.3 Ion Mobilities 75
4 Model solid electrolyte interphase layer 77
5 Conclusions 78
Acknowledgements 79
References 79
Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes—A Review 85
Abstract 85
1 Introduction 86
2 Magnesium Electrolytes 89
2.1 Simple Inorganic Mg Salts 90
2.2 Organometallic Compounds (Complex Salts) 101
2.3 Aqueous Mg Electrolytes 108
2.4 Mg Polymer Electrolytes 109
3 Zinc Electrolytes 114
4 Calcium Electrolytes 119
5 Rational Design of Electrolytes 120
6 Conclusions 121
Acknowledgements 123
References 123
Towards Synergistic Electrode–Electrolyte Design Principles for Nonaqueous Li–O batteries 131
Abstract 131
1 Introduction 132
2 Electrolyte Design 133
2.1 Electrochemical Stability 133
2.2 Chemical Stability 135
2.3 Ionic Solubility 137
2.4 Stringent Limitations and Fundamental Trade-Offs 138
3 Cathode Electrocatalyst Design 139
3.1 Discharge Pathways 139
3.2 Discharge Product Nucleation Thermodynamics 141
3.3 Lithium Peroxide Nucleation 142
3.4 Lithium Oxide Nucleation and Trends in Discharge-Product Selectivity 142
3.5 Cathode Stability 143
4 Conclusions 147
Acknowledgements 147
References 147

Produkt-Details

• Erscheint lt. Verlag: 30.11.2018
• Reihe/Serie: Topics in Current Chemistry Collections
• Reihe/Serie: Topics in Current Chemistry Collections
• Zusatzinfo: VIII, 145 p.
• Verlagsort: Cham
• Sprache: englisch
• Themenwelt: Naturwissenschaften ► Chemie ► Physikalische Chemie
• Schlagworte: Electrochemical Energy Storage • modeling electrochemical systems • Multivalent electrolytes • non-aqueous electrolytes • nonaqueous metal-air batteries • Theoretical electrochemistry
• ISBN-10: 3-030-00593-3 / 3030005933
• ISBN-13: 978-3-030-00593-1 / 9783030005931