Chemical Sensors: Simulation and Modeling Volume 1: Microstructural Characterization and Modeling of Metal Oxides

Chemical Sensors: Simulation and Modeling Volume 1: Microstructural Characterization and Modeling of Metal Oxides

by Ghenadii Korotcenkov

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Overview

Chemical Sensors: Simulation and Modeling Volume 1: Microstructural Characterization and Modeling of Metal Oxides by Ghenadii Korotcenkov


Chemical sensors are integral to the automation of myriad industrial processes and everyday monitoring of such activities as public safety, engine performance, medical therapeutics, and many more. This 4 volume reference work covering simulation and modeling will serve as the perfect complement to Momentum Press's 6 volume reference works "Chemical Sensors: Fundamentals of Sensing Materials" and "Chemical Sensors: Comprehensive Sensor Technologies", which present detailed information related to materials, technologies, construction and application of various devices for chemical sensing. This 4 volume comprehensive reference work analyzes approaches used for computer simulation and modeling in various fields of chemical sensing and discusses various phenomena important for chemical sensing such as bulk and surface diffusion, adsorption, surface reactions, sintering, conductivity, mass transport, interphase interactions, etc. In this work it will be shown that theoretical modeling and simulation of the processes, being a basic for chemical sensors operation, could provide considerable progress in choosing both optimal materials and optimal configurations of sensing elements for using in chemical sensors. Each simulation and modeling volume in the present series reviews modeling principles and approaches peculiar to specific groups of materials and devices applied for chemical sensing. Volume 1: Microstructural Characterization and Modeling of Metal Oxides covers microstructural characterization of metal oxides using SEM, TEM, Raman spectroscopy and in-situ high temperature SEM, and multiscale atomistic simulation and modeling of metal oxides, including surface state, stability and metal oxide interactions with gas molecules, water and metals.

Product Details

ISBN-13: 9781606503096
Publisher: Momentum Press
Publication date: 06/15/2012
Pages: 300
Product dimensions: 7.40(w) x 9.30(h) x 1.40(d)

About the Author


Gwangju, Republic of Korea; Research Professor in Gwangju Institute of Science and Technology, Republic of Korea

Table of Contents

Preface xiii

About the Editor xvii

Contributors xix

1 Microstructural Characterization of Tin Dioxide Thin Films J. Wang Z. Jiao M. H. Wu C.-H. Shek C. M. L. Wu J. K. L. Lai Z. W. Chen 1

1 Introduction 1

2 Growth and Nucleation of Thin Films 2

3 Multifractal Spectra of SEM Images of Thin Films 11

4 Microstructural Evolution of Nanocrystalline SnO2 Thin Films 16

5 Concluding Remarks 24

6 Acknowledgments 24

References 24

2 Microstructural Evolution by in-Situ TEM Observations and Simulations Hiromi Nakano Hidehiko Tanaka 29

1 Introduction 29

2 In-Situ TEM Observation Method 30

3 In-Situ Measurements of Phase Transitions of Metal Oxides 31

4 In-Situ Observation of Thermal Behavior of BaTiO3 Grains 35

5 In-Situ Observation of Grain Growth of Metal Oxides 38

5.1 Grain Growth of Spherical Grains of BaTiO3 38

5.2 Grain Growth of Faceted Grains of Ba5Nb4O15 40

5.3 New Theory of Grain Growth and Sintering for Simulation 42

6 Summary 45

7 Acknowledgments 45

References 46

3 Raman Spectroscopy of Oxide Materials T. Pagnier 49

1 Introduction 49

2 Raman Spectroscopy Basics 50

2.1 The Raman Effect 50

2.2 Raman Spectrometers 53

2.3 Other Vibrational Spectroscopy Techniques 55

3 Structure Determination by Raman Spectroscopy 55

3.1 Basic Structural Characterization 55

3.2 Oxide Mixtures and Solid Solutions 59

4 The Nanostate: Nanopowders and Nanowires 59

4.1 SnO2 Nanopowders 60

4.2 WO3 Nanopowders 62

4.3 Other Oxides 63

4.4 Nanowires, Nanobelts, and Nanoribbons 63

4.5 Mixed Oxides 65

5 Synthesis of Nano-Objects 66

6 Interactions with Gaseous Species 67

7 Calculations of Raman Spectra 72

8 Conclusion 74

References 74

4 Microstructural and Surface Modeling of SnO2 Using DFT Calculations J. D. Prades A. Cirera G. Korotcenkov B. K. Cho 81

1 Introduction 81

2 DFT-Based Approaches to Simulation and Modeling of Structural Properties and Surface Chemistry of Metal Oxides 83

2.1 Surface and Bulk Models 83

2.2 Bulk Stability 91

2.3 Surface Stability 95

2.4 Stability of Nanoparticles 104

2.5 Chemisorption 108

3 DFT Models and Results Related to SnO2 Characterization 123

3.1 SnO and SnO2 Bulk Properties 124

3.2 SnO2 Surface Properties 127

3.3 Molecular Adsorption 137

3.4 Dopants and Their Role in Structural and Surface Properties of the SnO2 145

4 Conclusion 148

5 Acknowledgments 149

References 149

5 Density Functional Theory Modeling of ZnO for Gas Sensor Applications M. J. S. Spencer 163

1 Introduction 163

2 Metal Oxides for Gas Sensing 164

2.1 ZnO for Gas Sensing 167

3 Theoretical Methods for Studying Gas-Sensor Reactions 169

3.1 Density Functional Theory 169

3.2 Theoretical Approach to Studying ZnO Surfaces 170

4 Examples of DFT Studies of Gas-ZnO Sensor Reactions 179

4.1 Nitrogen Oxides (NO, NO2, N2O) 180

4.2 Ethanol (CH3CH2OH) 198

5 Conclusions and Outlook 209

6 Acknowledgments 210

References 210

6 Modeling Interactions of Metal Oxide Surfaces with Water L. Vlcek P. Ganesh A. Bandura E. Mamontov M. Predota P. T. Cummings D. J. Wesolowski 217

1 Introduction 217

2 Metal Oxide-Water Interactions and Their Study 219

2.1 General Oxide Properties and Surface Processes 220

2.2 Experimental Methods 223

2.3 Computer Simulations 224

2.4 Theoretical Models 228

3 Electronic Structure and Surface Reactions 229

3.1 TiO2 229

3.2 SnO2 233

3.3 ZnO 237

4 Thermodynamic and Structural Aspects of Adsorption 240

4.1 TiO2 240

4.2 SnO2 243

4.3 ZnO 245

5 Dynamics of Adsorbed Water 246

5.1 Fast Processes-Proton Motion 247

5.2 Slow Processes-Molecular Motion 248

6 Perspectives 251

7 Acknowledgments 252

References 252

7 Density Functional Theory Study of Water Dissociative Chemisorption on Metal Oxide Surfaces C. Zhou H. Cheng 263

1 Introduction 263

2 Catalytic Water Dissociation on Metal Oxide Surfaces 265

2.1 Water Dissociative Chemisorption on Fe3O4(111) Surfaces 266

2.2 Water Dissociative Chemisorption on Rutile-TiO2(110) Surfaces 275

2.3 Water Dissociative Chemisorption on α-Al2O3(100) Surfaces 280

4 Summary 285

5 Acknowledgments 285

References 286

8 First-Principles Studies of Hydrogen Spillover Mechanisms on Metal Oxides L. Chen M. Yang H. Cheng 293

1 Introduction 293

2 General View of Spillover 294

2.1 Mechanism of Hydrogen Spillover on Metal Oxide 294

2.2 The Role of Noble Metals in the Spillover Effect 295

2.3 The Role of Spillover in Chemical Sensors 296

2.4 Experimental Confirmations of the Presence of Spillover Effect 296

3 Computational Approach 297

4 Hydrogen Spillover in MoO3 297

5 Hydrogen Spillover in Al2O3 306

6 Hydrogen Spillover in WO3 309

7 Summary 312

References 313

9 Adsorption and Diffusion of Adatoms and Small Clusters on Metal Oxide Surfaces R. Ferrando A. Fortunelli 317

1 Introduction 317

2 Theoretical Methods and Concepts in Metal/Oxide Interaction 320

2.1 Theoretical Methods 320

2.2 Concepts in Metal/Oxide Interaction 322

3 Diffusion of Isolated Adatoms 324

3.1 Energy Barriers for Isolated Adatoms on Flat MgO(001) 324

3.2 Long Jumps in Adatom Diffusion 326

3.3 Diffusion in the Presence of Defects 329

4 Diffusion of Dimers, Trimers, and Tetramers 330

4.1 Dimers 330

4.2 Trimers 333

4.3 Tetramers 334

5 Adsorption and Diffusion on Exotic (Ultrathin) Oxide Substrates 338

5.1 Adsorption 341

5.2 Diffusion 347

5.3 Surface Nanopatterning and Template-Directed Assembly 350

6 Conclusions 352

References 353

10 Effect of Size on the Phase Stability of Nanostructures S. Li Q. Jiang 363

1 Introduction and Motivation 363

2 Phase Stability and Structural Phase Transition 367

2.1 Crystals and Crystalline Structures 368

2.2 Factors Triggering Phase Transitions 369

2.3 Size Effect on Phase-Transition Pressure and Temperature of Nanostructures 370

2.4 Research on the Thermodynamics of Solid Structural Nanophase Transitions 370

2.5 Effect of Surface: Surface Energy and Surface Stress 371

2.6 Effect of Shape on Phase Stability 372

3 Theoretical Methods for Size-Dependent Phase Stability 372

3.1 Simulation Techniques 373

3.2 Thermodynamics 374

3.3 Applications: Case Studies 382

4 Concluding Remarks 389

References 390

11 Segregation-Induced Grain-Boundary Electrical Potential in Ionic Oxide Materials: Simulation Approaches and Pending Challenges R. L. González Romero J. J. Meléndez Martinez F. L. Cumbrera Hernández D. Gómez Garcia|p397

1 Introduction: General Ideas About Segregation Effects in Oxide Materials 397

2 Modeling of Segregation to the Grain Boundaries: Analytical (or Continuum) Approach 398

3 Atomistic Approach: Molecular Dynamics Modeling 408

4 Mesoscopic Approach: Phase-Field Models 414

4.1 Topological Evolution of a Collective of Many Grains 415

4.2 Microstructural Evolution Coupled with Chemical Segregation 417

5 Pending Problems and Future Prospects 418

6 Acknowledgments 419

References 419

Index 425

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