6 MODELING INTERACTIONS OF METAL OXIDE SURFACES WITH WATER&L.Vlcek P.Ganesh A.Bandura E.Mamontov M.Predota P.T.Cumminqs D.J.wesolowski

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 DISSOCIATIVE CHEMISORPTION ON METAL OXIDE SURFACES &C.Zhou H.Cheng

1 Introduction

2 Catalvtic 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-A12O3(100)Surfaces

4 Summary

5 Acknowledgments

References

8 FIRST-PRINCIPLES STUDIES OF HYDROGEN SPILLOVER MECHANISMS ON METAL OXIDES&L.Chen M.Yang H.Cheng

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 Spillover in Al2O3

6 Hydrogen Spillover in WO3

7 Summary

References

9 ADSORPTION AND DIFFUSION OF ADATOMS AND SMALL CLUSTERS ON METAL OXIDE SURFACES&R.Ferrando A.Fortunelli

1 Introduction

2 Theoretical Methods and Concepts in Metal/Oxide Interaction

2.1 Theoretical Methods

2.2 Concepts in Metal/Oxide Interaction

3 Diffusion of Isolated Adatoms

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

3.2 Long Jumps in Adatom Diffusion

3.3 Diffusion in the Presence of Defects

4 Diffusion of Dimers,Trimers,and Tetramers

4.1 Dimers

4.2 Trimers

4.3 Tetramers

5 Adsorption and Diffusion on Exotic(Ultrathin) Oxide Substrates

5.1 Adsorption

5.2 Diffusion

6 Conclusions

References

10 EFFECT OF SXZE ON THE PHASE STABILITY OF NANOSTRUCTURES&S.Li Q.Jiang

1 Introduction and Motivation

2 Phase Stability and Structural Phase Transition

2.1 Crystals and Crystalline Structures

2.2 Factors Triggering Phase Transitions

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

2.4 Research on the Thermodynamics of Solid Structural Nanophase Transitions

2.5 Effect of Surface:Surface Energy and Surface Stress

2.6 Effect of Shape on Phase Stability

3 Theoretical Methods for Size-Dependent Phase Stability

3.1 Simulation Techniques

3.2 Thermodynamics

3.3 Applications:Case Studies

4 Concluding Remarks

References

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

1 Introduction:General Ideas About Segregation Effects in Oxide Materials

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

3 Atomistic Approach:Molecular Dynamics Modeling

4 Mesoscopic Approach:Phase-Field Models

4.1 Topological Evolution of a Collective of Many Grains

4.2 Microstructural Evolution Coupled with Chemical Segregation

5 Pending Problems and Future Prospects

6 Acknowledgments

References

INDEX