000			05791cam a2200529Mu 4500
001			9780429295454
003			FlBoTFG
005			20220531132609.0
006			m d
007			cr cnu---unuuu
008			200111s2019 xx o 000 0 eng d
040			_aOCoLC-P _beng _cOCoLC-P
020			_a9781000021417
020			_a1000021416
020			_a9780429295454 _q(electronic bk.)
020			_a0429295456 _q(electronic bk.)
020			_a9781000021790 _q(electronic bk. : EPUB)
020			_a1000021793 _q(electronic bk. : EPUB)
020			_z9814800716
020			_z9789814800716
035			_a(OCoLC)1135668785 _z(OCoLC)1135445645
035			_a(OCoLC-P)1135668785
050		4	_aQD555.5
072		7	_aSCI _x013050 _2bisacsh
072		7	_aSCI _x013060 _2bisacsh
072		7	_aSCI _x040000 _2bisacsh
072		7	_aPH _2bicssc
082	0	4	_a541.37 _223
100	1		_aAsahi, Ryoji.
245	1	0	_aMultiscale Simulations for Electrochemical Devices _h[electronic resource].
260			_aMilton : _bPan Stanford Publishing, _c2019.
300			_a1 online resource (345 p.)
500			_aDescription based upon print version of record.
505	0		_aCover -- Half Title -- Title Page -- Copyright Page -- Table of Contents -- Preface -- 1: Computational Materials Design for Hydrogen Storage -- 1.1 Background -- 1.2 Methodology -- 1.3 Transition-Metal Hydrides -- 1.3.1 Thermodynamics for Hydrides -- 1.3.2 Energetics of Transition-Metal Dihydrides -- 1.4 Borohydrides -- 1.4.1 Fundamental Properties of LiBH4 -- 1.4.2 Borohydrides with Multivalent Cations -- 1.4.3 Thermodynamically Stability of Borohydrides -- 1.4.4 Experimental Support -- 1.5 Future Scope
505	8		_a2: Atomistic Analysis of Electrolytes: Redox Potentials and Electrochemical Reactions in a Lithium-Ion Battery -- 2.1 Introduction -- 2.2 Redox Potential Computations Using the DFT/PCM Method -- 2.2.1 Standard Redox Potential -- 2.2.2 Standard Gibbs Free Energy Calculations Using the DFT/PCM Method -- 2.2.3 Oxidation and Reduction Potentials of Typical Organic Solvents -- 2.2.3.1 One-electron oxidation potential -- 2.2.3.2 One-electron reduction potential -- 2.3 Electrolyte Decomposition Analysis -- 2.3.1 Global Reaction Route Mapping Method -- 2.3.2 Reductive Decomposition of Ethylene Carbonate
505	8		_a3.3.2.3 Constant Fermi energy calculation -- 3.3.2.4 Electrosorption valency value and symmetry factor -- 3.4 Applications -- 3.4.1 Equilibrium Surface Phase Diagram -- 3.4.2 Electrosorption Valency Value -- 3.4.3 Potential-Dependent Spectroscopy -- 3.4.4 Kinetics and Symmetry Factor -- 3.4.5 Applications to New Materials -- 3.5 Future Scope -- 4: Atomistic Modeling of Photoelectric Cells for Artificial Photosynthesis -- 4.1 Introduction -- 4.2 Surface Modification of Semiconductors -- 4.2.1 Metal-Nanoparticles Loaded on TiO2 -- 4.2.2 Defect Formations of N-doped Ta2O5
505	8		_a4.3 Electron Transfer Dynamics in Semiconductor/Metal-Complex for CO2 Reduction -- 4.3.1 Methodology -- 4.3.2 Results and Discussion -- 4.4 Summary and Future Scope -- 5: Large-Scale Simulations I: Methods and Applications for a Li-Ion Battery -- 5.1 Introduction -- 5.2 Method -- 5.2.1 Real-Space Grid Kohn-Sham DFT (RGDFT) Method [48] -- 5.2.2 Divide-and-Conquer-Type RGDFT Method [48] -- 5.2.3 Hybrid Quantum-Classical Simulation Method -- 5.2.3.1 Buffered cluster method -- 5.3 Applications
500			_a5.3.1 Li-Ion Transfer through the Boundary between Solid/Electrolyte Interphase and Liquid Electrolyte [45]
520			_aEnvironmental protection and sustainability are major concerns in today's world, and a reduction in CO2 emission and the implementation of clean energy are inevitable challenges for scientists and engineers today. The development of electrochemical devices, such as fuel cells, Li-ion batteries, and artificial photosynthesis, is vital for solving environmental problems. A practical device requires designing of materials and operational systems; however, a multidisciplinary subject covering microscopic physics and chemistry as well as macroscopic device properties is absent. In this situation, multiscale simulations play an important role. This book compiles and details cutting-edge research and development of atomistic, nanoscale, microscale, and macroscale computational modeling for various electrochemical devices, including hydrogen storage, Li-ion batteries, fuel cells, and artificial photocatalysis. The authors have been involved in the development of energy materials and devices for many years. In each chapter, after reviewing the calculation methods commonly used in the field, the authors focus on a specific computational approach that is applied to a realistic problem crucial for device improvement. They introduce the simulation technique not only as an analysis tool to explain experimental results but also as a design tool in the scale of interest. At the end of each chapter, a future perspective is added as a guide for the extension of research. Therefore, this book is suitable as a textbook or a reference on multiscale simulations and will appeal to anyone interested in learning practical simulations and applying them to problems in the development of frontier and futuristic electrochemical devices.
588			_aOCLC-licensed vendor bibliographic record.
650		0	_aElectrochemistry _xSimulation methods.
650		7	_aSCIENCE / Chemistry / Physical & Theoretical _2bisacsh
650		7	_aSCIENCE / Chemistry / Industrial & Technical _2bisacsh
650		7	_aSCIENCE / Mathematical Physics _2bisacsh
856	4	0	_3Taylor & Francis _uhttps://www.taylorfrancis.com/books/9780429295454
856	4	2	_3OCLC metadata license agreement _uhttp://www.oclc.org/content/dam/oclc/forms/terms/vbrl-201703.pdf
999			_c74529 _d74529