Multiscale Simulations for Electrochemical Devices

345 Pages·2020·25.164 MB·\345

by  Ryoji Asahi (Editor)

Multiscale Simulations
for Electrochemical Devices

Multiscale Simulations
for Electrochemical Devices
edited by
Ryoji Asahi
Published by
Jenny Stanford Publishing Pte. Ltd.
Level 34, Centennial Tower
3 Temasek Avenue
Singapore 039190
Email: [email protected]
Web: www.jennystanford.com
British Library Cataloguing-in-Publication Data
A catalogue record for this book is available from the British Library.
Multiscale Simulations for Electrochemical Devices
All rights reserved. This book, or parts thereof, may not be reproduced in any form
Copyright © 2020 by Jenny Stanford Publishing Pte. Ltd.
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ISBN 978-981-4800-71-6 (Hardcover)
ISBN 978-0-429-29545-4 (eBook)
Contents
Preface
1. Co mput ational Materials Design for Hydrogen Storage x1i
Kazutoshi Miwa
1.1 Background 1
1.2 Methodology 3
1.3 Transition-Metal Hydrides 4
1.3.1 Thermodynamics for Hydrides 4
1.3.2 Energetics of Transition-Metal Dihydrides 5
1.4 Borohydrides 8
1.4.1 Fundamental Properties of LiBH4 8
1.4.2 Borohydrides with Multivalent Cations 13
1.4.3 Thermodynamically Stability of
Borohydrides 15
1.4.4 Experimental Support 17
2. 1A.t5o mistFicu Atunrael ySsciso poef Electrolytes: Redox Potentials 18
and Electrochemical Reactions in a Lithium-Ion Battery 25
Kaito Miyamoto
2.1 Introduction 25
2.2 Redox Potential Computations Using the
DFT/PCM Method 26
2.2.1 Standard Redox Potential 28
2.2.2 Standard Gibbs Free Energy
Calculations Using the DFT/PCM
Method 29
2.2.3 Oxidation and Reduction Potentials
of Typical Organic Solvents 30
2.2.3.1 One-electron oxidation
potential 34
2.2.3.2 One-electron reduction
potential 36
2.3 Electrolyte Decomposition Analysis 37
vi Contents
2.3.1 Global Reaction Route Mapping Method 40
2.3.2 Reductive Decomposition of Ethylene
Carbonate 41
3. 2El.e4c tronSicu mStmruacrtuy raen Tdh Feuotruy roef SEcleocpter olyte/Electrode 45
Interfaces 57
Ryosuke Jinnouchi, Kensaku Kodama,
Eishiro Toyoda, and Yu Morimoto
3.1 Introduction 57
3.2 Electrolyte/Electrode Interface 58
3.2.1 Electrode Potential and Electric
Double Layer 58
3.2.2 Grand Partition Function and
Modeling of the Electric Double Layer 61
3.3 Density Functional Theory Combined with
Modified Poisson–Boltzmann Theory 64
3.3.1 Model and Approximation in Grand
W
Partition Function 64
3.3.2 Equations on and Details of the
W
Calculation Scheme 66
W 71
3.3.2.1 Equations of the mean field 66

3.3.2.2 Minimization of
3.3.2.3 Constant Fermi energy
calculation 73
3.3.2.4 Electrosorption valency value
and symmetry factor 74
3.4 Applications 76
3.4.1 Equilibrium Surface Phase Diagram 76
3.4.2 Electrosorption Valency Value 80
3.4.3 Potential-Dependent Spectroscopy 81
3.4.4 Kinetics and Symmetry Factor 83
3.4.5 Applications to New Materials 87
4. 3A.t5o mistFicu Mtuored eSlcinogp eo f Photoelectric Cells for 91
Artificial Photosynthesis 107
Ryoji Asahi and Ryosuke Jinnouchi
4.1 Introduction 107
4.2 Surface Modification of Semiconductors 111
Contents vii
4.2.1 Metal-Nanoparticles Loaded on TiO2 111
4.2.2 Defect Formations of N-doped Ta2O5 116
4.3 Electron Transfer Dynamics in Semiconductor/
Metal-Complex for CO2 Reduction 125
4.3.1 Methodology 126
4.3.2 Results and Discussion 129
5. 4La.4rg e-ScSaulem Smimaruyla atniodn Fs uI:t uMreet Shcoodpse a nd Applications 133
for a Li-Ion Battery 147
Nobuko Ohba and Shuji Ogata
5.1 Introduction 147
5.2 Method 150
5.2.1 Real-Space Grid Kohn–Sham DFT
(RGDFT) Method [48] 150
5.2.2 Divide-and-Conquer-Type RGDFT
Method [48] 152
5.2.3 Hybrid Quantum-Classical Simulation
Method 161
5.2.3.1 Buffered cluster method 161
5.3 Applications 163
5.3.1 Li-Ion Transfer through the Boundary
between Solid/Electrolyte Interphase
and Liquid Electrolyte [45] 163
5.3.1.1 Time Evolution of
Distribution of Li Ions 165
5.3.1.2 Microscopic mechanisms of
Li-Ion transfer through the
SEI boundary 169
5.3.2 Hybrid Quantum-Classical Simulation
on the Diffusivity of Lithium in
Graphite [51] 174
5.3.2.1 Intraplane correlation
between Li ions 174
5.3.2.2 Interplane correlation
between Li ions 184
5.4 Conclusion and Future Scope 185
viii Contents
6. Large-Scale Simulation II: Atomistic and Coarse-Grained
Simulations of Polyelectrolyte Membranes 195
Tomoyuki Kinjo and Satoru Yamamoto

6.1 Introduction 195
6.2 From Atomistic Description to Coarse-
Grained Description 196
6.3 Polyelectrolyte Membranes 199
6.4 Dissipative Particle Dynamics 200
6.5 Coarse-Grained Model of Polyelectrolyte
Membrane 203
6.6 Morphology of a Polyelectrolyte Membrane 205
6.7 Force Field in Classical Molecular Dynamics
Simulation 208
6.8 Self-Diffusion Coefficient of Oxygen and Water
in Bulk Nafion 210
7. 6Ph.9a se-FCieoldn cMluosdioenlss for the Microstructural 214
Characterization of Electrode Materials 219
Shunsuke Yamakawa
7.1 Introduction 219
7.2 Simulation Methodology 222
7.2.1 Bulk Free Energy 224
7.2.2 Gradient Energy 226
7.2.3 Elastic Strain Energy 228
7.3 Morphological Characterization of
Electrocatalysts in a PEFC 230
7.3.1 Phase-Field Model for the Deposition
Process of Pt Nanoparticles on a
Carbon Substrate 230
7.3.1.1 Computational details 230
7.3.1.2 Results and discussion 234
7.3.2 Surface Segregations in Pt-Based
Alloy Nanoparticles 236
7.3.2.1 Computational details 236
7.3.2.2 Results and discussion 240
7.4 Effect of Electrode Material Microstructure
on LIB Performance 245
Contents ix
7.4.1 Effect of Microstructure on the
Discharge Properties of Polycrystalline
LiCoO2 245
7.4.1.1 Computational details 246
7.4.1.2 Results and discussion 251
7.4.2 Phase-Field Modeling of Stress
Generation in Polycrystalline LiCoO2 252
7.4.2.1 Computational details 252
7.4.2.2 Results and discussion 254
8. 7D.e5v ice SFiminualla Rtieomn afrokr sL i-Ion Batteries 225685
Naoki Baba
8.1 Introduction 265
8.2 Electrochemical-Thermal Coupled Device
Simulation 266
8.2.1 Conventional Device Simulation
Approach 267
8.2.2 LiB Model Suitable for Device
Simulation 267
8.2.2.1 Conventional LiB models 268
8.2.2.2 Enhanced single-particle
model 269
8.2.2.3 Model validation 279
8.2.3 Multidimensional Two-Way Coupling
Device Simulation 282
8.3 Therm al Abuse Simulation 287
8.3.1 Thermal Abuse Modeling 289
8.3.2 Model Validation 294
9. 8D.e4v ice SSiummulmatairoyn sa nind FFuuetlu Creel lSsc ope 239073
Takahisa Suzuki, Kenji Kudo, Ryosuke Jinnouchi,
and Yu Morimoto
9.1 Introduction 303
9.2 The Conventional Model 305
9.2.1 Reactions and Structure of PEFCs 305
9.2.2 Mass Transport Resistance on the
Cathode Side 307
9.2.3 The Agglomerate Model 308