Chemical sensors : simulation and modeling. Volume 1, Microstructural characterization and modeling of metal oxides /

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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, tec...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Korotchenkov, G. S. (Gennadiĭ Sergeevich)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: [New York, N.Y.] (222 East 46th Street, New York, NY 10017) : Momentum Press, 2012.
Colección:Sensor technology series.
Temas:
Chemical detectors.
Metallic oxides.
Détecteurs de produits chimiques.
Oxydes métalliques.
TECHNOLOGY & ENGINEERING > Sensors.
Chemical detectors
Metallic oxides
chemical sensors
metal oxides
thin-film metal oxides
tin dioxide
zinc oxide
density functional theory
solid-state materials
gas sensors
nanostructures
grain boundary effects
chemisorption
first-principals modeling
Acceso en línea:Texto completo
Tabla de Contenidos:
  • Preface
  • About the editor
  • Contributors.
  • 1. Microstructural characterization of tin dioxide thin films / J. Wang [and others]
  • Introduction
  • Growth and nucleation of thin films
  • Multifractal spectra of SEM images of thin films
  • Microstructural evolution of nanocrystalline SnO2 thin films
  • Concluding remarks
  • Acknowledgments
  • References.
  • 2. Microstructural evolution by in-situ TEM observations and simulations / Hiromi Nakano, Hidehiko Tanaka
  • Introduction
  • In-situ TEM observation method
  • In-situ measurements of phase transitions of metal oxides
  • In-situ observation of thermal behavior of BaTiO3 grains
  • In-situ observation of grain growth of metal oxides
  • Summary
  • Acknowledgments
  • References.
  • 3. Raman spectroscopy of oxide materials / T. Pagnier
  • Introduction
  • Raman spectroscopy basics
  • Structure determination by Raman spectroscopy
  • The nanostate: nanopowders and nanowires
  • Synthesis of nano-objects
  • Interactions with gaseous species
  • Calculations of Raman spectra
  • Conclusion
  • References.
  • 4. Microstructural and surface modeling of SnO2 using DFT calculations / J.D. Prades [and others]
  • Introduction
  • DFT-based approaches to simulation and modeling of structural properties and surface chemistry of metal oxides
  • DFT models and results related to SnO2 characterization
  • Conclusion
  • Acknowledgments
  • References.
  • 5. Density functional theory modeling of ZnO for gas sensor applications / M.J.S. Spencer
  • Introduction
  • Metal oxides for gas sensing
  • Theoretical methods for studying gas-sensor reactions
  • Examples of DFT studies of gas-ZnO sensor reactions
  • Conclusions and outlook
  • Acknowledgments
  • References.
  • 6. Modeling interactions of metal oxide surfaces with water / L. Vlcek [and others]
  • Introduction
  • Metal oxide-water interactions and their study
  • Electronic structure and surface reactions
  • Thermodynamic and structural aspects of adsorption
  • Dynamics of adsorbed water
  • Perspectives
  • Acknowledgments
  • References.
  • 7. Density functional theory study of water dissociative chemisorption on metal oxide surfaces / C. Zhou, H. Cheng
  • Introduction
  • Catalytic water dissociation on metal oxide surfaces
  • Summary
  • Acknowledgments
  • References.
  • 8. First-principles studies of hydrogen spillover mechanisms on metal oxides / L. Chen, M. Yang, H. Cheng
  • Introduction
  • General view of spillover
  • Computational approach
  • Hydrogen spillover in MoO3
  • Hydrogen spillover in Al2O3
  • Hydrogen spillover in WO3
  • Summary
  • References.
  • 9. Adsorption and diffusion of adatoms and small clusters on metal oxide surfaces / R. Ferrando, A. Fortunelli
  • Introduction
  • Theoretical methods and concepts in metal/oxide interaction
  • Diffusion of isolated adatoms
  • Diffusion of dimers, trimers, and tetramers
  • Adsorption and diffusion on exotic (ultrathin) oxide substrates
  • Conclusions
  • References.
  • 10. Effect of size on the phase stability of nanostructures / S. Li, Q. Jiang
  • Introduction and motivation
  • Phase stability and structural phase transition
  • Theoretical methods for size-dependent phase stability
  • Concluding remarks
  • References.
  • 11. Segregation-induced grain-boundary electrical potential in ionic oxide materials: simulation approaches and pending challenges / R.L. González Romero [and others]
  • Introduction: general ideas about segregation effects in oxide materials
  • Modeling of segregation to the grain boundaries: analytical (or continuum) approach
  • Atomistic approach: molecular dynamics modeling
  • Mesoscopic approach: phase-field models
  • Pending problems and future prospects
  • Acknowledgments
  • References.
  • Index.

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