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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 下 英文影印版PDF|Epub|txt|kindle电子书版本网盘下载
- （摩尔）科瑞特森科韦主编 著
- 出版社： 哈尔滨：哈尔滨工业大学出版社
- ISBN：7560349015
- 出版时间：2015
- 标注页数：440页
- 文件大小：49MB
- 文件页数：242页
- 主题词：
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图书目录
6 MODELING INTERACTIONS OF METAL OXIDE SURFACES WITH WATER&L.Vlcek P.Ganesh A.Bandura E.Mamontov M.Predota P.T.Cumminqs D.J.wesolowski217
1 Introduction217
2 Metal Oxide-Water Interactions and Their Study219
2.1 General Oxide Properties and Surface Processes220
2.2 Experimental Methods223
2.3 Computer Simulations224
2.4 Theoretical Models228
3 Electronic Structure and Surface Reactions229
3.1 TiO2229
3.2 SnO2233
3.3 ZnO237
4 Thermodynamic and Structural Aspects of Adsorption240
4.1 TiO2240
4.2 SnO2243
4.3 ZnO245
5 Dynamics of Adsorbed Water246
5.1 Fast Processes—Proton Motion247
5.2 Slow Processes—Molecular Motion248
6 Perspectives251
7 Acknowledgments252
References252
7 DENSITY FUNCTIONAL THEORY STUDY OF WATER DISSOCIATIVE CHEMISORPTION ON METAL OXIDE SURFACES &C.Zhou H.Cheng263
1 Introduction263
2 Catalvtic Water Dissociation on Metal Oxide Surfaces265
2.1 Water Dissociative Chemisorption on Fe3O4(111)Surfaces266
2.2 Water Dissociative Chemisorption on Rutile-TiO2(110) Surfaces275
2.3 Water Dissociative Chemisorption on α-A12O3(100)Surfaces280
4 Summary285
5 Acknowledgments285
References286
8 FIRST-PRINCIPLES STUDIES OF HYDROGEN SPILLOVER MECHANISMS ON METAL OXIDES&L.Chen M.Yang H.Cheng293
1 Introduction293
2 General View of Spillover294
2.1 Mechanism of Hydrogen Spillover on Metal Oxide294
2.2 The Role of Noble Metals in the Spillover Effect295
2.3 The Role of Spillover in Chemical Sensors296
2.4 Experimental Confirmations of the Presence of Spillover Effect296
3 Computational Approach297
4 Hydrogen Spillover in MoO3297
5 Hydrogen Spillover in Al2O3306
6 Hydrogen Spillover in WO3309
7 Summary312
References313
9 ADSORPTION AND DIFFUSION OF ADATOMS AND SMALL CLUSTERS ON METAL OXIDE SURFACES&R.Ferrando A.Fortunelli317
1 Introduction317
2 Theoretical Methods and Concepts in Metal/Oxide Interaction320
2.1 Theoretical Methods320
2.2 Concepts in Metal/Oxide Interaction322
3 Diffusion of Isolated Adatoms324
3.1 Energy Barriers for Isolated Adatoms on Flat MgO(001)324
3.2 Long Jumps in Adatom Diffusion326
3.3 Diffusion in the Presence of Defects329
4 Diffusion of Dimers,Trimers,and Tetramers330
4.1 Dimers330
4.2 Trimers333
4.3 Tetramers334
5 Adsorption and Diffusion on Exotic(Ultrathin) Oxide Substrates338
5.1 Adsorption341
5.2 Diffusion347
6 Conclusions352
References353
10 EFFECT OF SXZE ON THE PHASE STABILITY OF NANOSTRUCTURES&S.Li Q.Jiang363
1 Introduction and Motivation363
2 Phase Stability and Structural Phase Transition367
2.1 Crystals and Crystalline Structures368
2.2 Factors Triggering Phase Transitions369
2.3 Size Effect on Phase-Transition Pressure and Temperature of Nanostructures370
2.4 Research on the Thermodynamics of Solid Structural Nanophase Transitions370
2.5 Effect of Surface:Surface Energy and Surface Stress371
2.6 Effect of Shape on Phase Stability372
3 Theoretical Methods for Size-Dependent Phase Stability372
3.1 Simulation Techniques373
3.2 Thermodynamics374
3.3 Applications:Case Studies382
4 Concluding Remarks389
References390
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 Garcia397
1 Introduction:General Ideas About Segregation Effects in Oxide Materials397
2 Modeling of Segregation to the Grain Boundaries:Analytical(or Continuum)Approach398
3 Atomistic Approach:Molecular Dynamics Modeling408
4 Mesoscopic Approach:Phase-Field Models414
4.1 Topological Evolution of a Collective of Many Grains415
4.2 Microstructural Evolution Coupled with Chemical Segregation417
5 Pending Problems and Future Prospects418
6 Acknowledgments419
References419
INDEX425