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

Title from PDF title page (viewed on September 14, 2012).

Includes bibliographical references and index.

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.

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. 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. 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.

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