化学传感器 : 仿真与建模. 第1卷, 金属氧化物的显微结构表征与建模

PREFACE

ABOUT THE EDITOR

CONTRIBUTORS

6 MODELING INTERACTION OF METAL OXIDE SURFACES WITH WATER

1 Introduction

2 Metal Oxide-Water Interactions and Their Study

2.1 General Oxide Properties and Surface Processes

2.2 Experimental Methods

2.3 Computer Simulations

2.4 Theoretical Models

3 Electronic Structure and Surface Reactions

3.1 TiO2

3.2 SnO2

3.3 ZnO

4 Thermodynamic and Structural Aspects of Adsorption

4.1 TiO2

4.2 SnO2

4.3 ZnO

5 Dynamics of Adsorbed Water

5.1 Fast Processes-Proton Motion

5.2 Slow Processes-Molecular Motion

6 Perspectives

7 Acknowledgments

References

7 DENSITY FUNCTIONAL THEORY STUDY OF WATER DISSOCIATVE CHEMISORPTION ON METAL OXIDE SURFACES

1 Introduction

2 Catalytic Water Dissociation on Metal Oxide Surfaces

2.1 Water Dissociative Chemisorption on Fe3O4(111) Surfaces

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

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

4 Summary

5 Acknowledgments

References

8 FIRST-PRINCIPLES STUDIES OF HYDROGEN SPILLOVER MECHANISMS ON METAL OXIDES

1 Introduction

2 General View of Spillover

2.1 Mechanism of Hydrogen Spillover on Metal Oxide

2.2 The Role of Noble Metals in the Spillover Effect

2.3 The Role of Spillover in Chemical Sensors

2.4 Experimental Confirmations of the Presence of Spillover Effect

3 Computational Approach

4 Hydrogen Spillover in MoO3

5 Hydrogen Spilloverin Al2O3

6 Hydrogen Spilloverin WO3

7 Summary

References

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9 ADSORPTION AND DIFFUSION OF ADATOMS AND SMALL CLUSTERS ON METAL OXIDE SURFACES

10 EFFECT OF SIZE ON THE PHASE STABILITY OF NANOSTRUCTURES

11 SEGREGATION-INDUCED GRAIN-BOUNDARY ELECTRICAL POTENTIAL IN IONIC OXIDE MATERIALS: SIMULATION APPROACHES AND PENDING CHALLENGES

INDEX

This series, Chemical Sensors: Simulation and Modeling, is the perfect complement to Momentum Press's six-volume reference series, Chemical Sensors: Fundamentals of Sensing Materials and Chemical Sensors: Comprehensive Sensor Technologies, which present detailed information about materials, technologies, fabrication, and applications of various devices for chemical sensing. Chenucal.sensors are integral to the automation of myriad industrial processes and every-day monitoring of such activities as public safety, engine performance, medical therapeutics, and many more.
　　Despite the large number of chemical sensors already on the market, selection and design of a suitable sensor for a new application is a difficult task for the design engineer. Careful selection of the sensing material, sensor platform, technology of synthesis or deposition of sensitive materials, appropriate coatings and membranes, and the sampling system is very important, because those decisions can determine the specificity, sensitivity, response time, and stability of the final device. Selective functionalization of the sensor is also critical to achieving the required operating parameters. Therefore, in designing a chemical sensor, developers have to answer the enormous questions related to properties of sensing materials and their functioning in various environments. This four-volume com-prehensive 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 surface diffusion, adsorption, surface reactions, sintering, conductivity, mass transport, inter phase interactions, etc. In these volumes it is shown that theoretical modeling and simulation of the processes, being a basic for chemical sensor operation, can provide considerableassistance in choosing both optimal materials and optimal configurations of sensing elements for use in chemical sensors. The theoretical simulation and modeling of sensing material behavior during interactions with gases and liquid surroundings can promote understanding of the nature of effects responsible for high effectiveness of chemical sensors operation as well. Nevertheless, we have tounder stand that only very a few aspects of chemistry can be computed exactly.