First-Principles Calculations for Cathode, Electrolyte and Anode Battery Materials / edited by Thi Dieu Hien Nguyen [and four others].

Format:

Book

Contributor:

Nguyen, Thi Dieu Hien, editor.

Series:

IOP Ebooks Series

Language:

English

Subjects (All):

Electric batteries--Materials.

Electric batteries.

Materials science.

Physical Description:

1 online resource (446 pages)

Edition:

First edition.

Place of Publication:

Bristol, England : IOP Publishing, [2021]

Summary:

This book presents the first-principles calculations that can be used to determine the essential chemical and physical characteristics of cathode, electrolyte and anode materials in ion-based batteries. It is ideal for researchers and senior graduate students working on the theory and fundamental science of battery materials.

Contents:

Intro

Acknowledgement

Editor biographies

Thi Dieu Hien Nguyen

Shih-Yang Lin

Hsien-Ching Chung

Ngoc Thanh Thuy Tran

Ming-Fa Lin

List of contributors

Chapter 1 Introduction

References

Chapter 2 Theoretical frameworks on geometric, electronic, magnetic, and optical properties

2.1 Numerical simulations: first-principles methods and others, including physical and chemical viewpoints

2.1.1 Optimal lattice symmetries and electronic properties

2.1.2 Stable magnetic configurations

2.1.3 Vertical optical excitations

2.2 Phenomenological models: generalized tight-binding model/effective-mass approximation, Kubo formula, random-phase approximation and others

2.2.1 The generalized tight-binding model for electronic properties under any external fields

2.2.2 The static and dynamic Kubo formulas

2.2.3 The modified RPA/self-energy method for layered systems

Chapter 3 Experimental measurements

3.1 X-ray diffractions

3.2 STM and STS: nano-morphology and van Hove singularities

3.3 ARPES: occupied energy spectra and widths

3.4 Optical spectroscopies: reflectance, absorption, transmission, and photoluminescence

Chapter 4 Diversified quasiparticle properties of four-component LixFePO4 cathode materials in Li+-based batteries: charges and spins

4.1 Stable/meta-stable crystal structures of LixFePO4 compounds

4.2 Rich electronic properties

4.3 Unusual magnetic configurations

Chapter 5 Unusual phenomena in AlCl4−-/AlCl4-graphite intercalation compounds of aluminum-ion-based battery cathodes

5.1 Optimal crystal structures: a first-principles study

5.2 Rich and unique electronic properties

5.3 Important differences among semimetals, semiconductors and p-type metals

References.

Chapter 6 FeCl3 graphite intercalation compounds: iron-ion-based battery cathodes

6.1 Crystal symmetry in a large primitive unit cell

6.2 Free valence holes by molecular anions

6.3 Diverse dopings through different anion and cation intercalations/de-intercalations

Chapter 7 Unique phenomena of vanadium pentoxide in iron-ion-based battery cathodes

7.1 Rich geometric symmetries of V2O5 compound

7.2 Specific electronic properties of vanadium pentoxide

7.3 Optical properties

Chapter 8 Comprehensive understanding of electronic and optical properties of Li2SiO3 compound

8.1 Introduction

8.2 Computational details

8.3 Results and discussions

8.3.1 Rich geometric and electronic properties

8.3.2 Rich optical properties

8.4 Conclusions

Chapter 9 Screening electrolyte additives for lithium-ion batteries

9.1 Introduction

9.2 Electron affinity and ionization energy

9.3 Artificial neural networks

9.4 Training and predicting results

9.5 Conclusions

Acknowledgements

Chapter 10 Graphite alkali-atom-/ion-intercalated compounds: Li+-related-based battery anodes

10.1 The strong dependence of essential properties on quest-atom/ion concentrations and arrangements

10.2 The important differences between stage-1 and stage-n cases under the same alkali-atom concentrations

Chapter 11 Diversified phenomena in sodium-, potassium- and magnesium-related graphite intercalation compounds

11.1 Crystal symmetries of sodium-, potassium- and magnesium-related graphite intercalation compounds

11.2 Featured band structures and wave functions

11.3 Concise orbital hybridizations from charge density distributions and merged van Hove singularities

11.4 Diversified essential properties by the distinct intercalations/de-intercalations.

11.5 Summary

Chapter 12 Essential electronic properties of armchair carbon and silicon nanotubes

12.1 Introduction

12.2 Methods

12.2.1 Silicon nanotubes

12.2.2 Carbon nanotubes

Chapter 13 Electronic and optical properties of lithium ion-based battery anode: lithium titanium oxide ternary Li4Ti5O12

13.1 An optimal crystal

13.2 Orbital-hybridization-enriched electronic properties

13.3 Diverse absorption phenomena

Chapter 14 Bulk and monolayer transition metal dichalcogenides group IV MX2 (M = Zr, Hf

X = S, Se, or Te)

14.1 Group IV transition metal dichalcogenides

14.2 Bulk structures MX2

14.3 Monolayer MX2

14.4 Remarks

Chapter 15 Electric characteristics evaluation of Li-ion repurposed batteries based on UL 1974

15.1 Emergent problem causing by retired Li-ion power batteries

15.2 Methods suggested by UL 1974

15.3 Case study: LFP batteries

Chapter 16 Engineering integrations, potential applications, and outlooks of Li-ion battery industry

16.1 Engineering integrations

16.1.1 Battery management system

16.1.2 Energy management system and software

16.2 Potential applications

16.2.1 Small-scale power applications

16.2.2 Medium-scale power applications

16.2.3 Large-scale power applications

16.2.4 Small-scale stationary applications

16.2.5 Medium-scale stationary applications

16.2.6 Large-scale stationary applications

16.3 Outlooks

16.3.1 Growing market and falling cost

16.3.2 Safety

16.3.3 Reuse and recycle of repurposing batteries

16.3.4 Energy storage as a service

16.3.5 Next-generation energy materials

Chapter 17 Concluding remarks

Chapter 18 Open issues and potential applications

Chapter 19 Battery-related problems

Notes:

Description based on publisher supplied metadata and other sources.

Description based on print version record.

Includes bibliographical references.

ISBN:

9780750346870

0750346876