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

Format:

Book

Contributor:

Korotchenkov, G. S. (Gennadiĭ Sergeevich)

Series:

Sensor technology series.

Sensor technology series

Language:

English

Subjects (All):

Chemical detectors.

Metallic oxides.

Physical Description:

1 online resource (467 p.)

Other Title:

Simulation and modeling.

Microstructural characterization and modeling of metal oxides.

Place of Publication:

[New York, N.Y.] (222 East 46th Street, New York, NY 10017) : Momentum Press, 2012.

Language Note:

English

Summary:

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.

Contents:

Preface

About the editor

Contributors

1. Microstructural characterization of tin dioxide thin films / J. Wang ... [et al.]

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

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

3. Raman spectroscopy of oxide materials / T. Pagnier

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

4. Microstructural and surface modeling of SnO2 using DFT calculations / J.D. Prades ... [et al.]

DFT-based approaches to simulation and modeling of structural properties and surface chemistry of metal oxides

DFT models and results related to SnO2 characterization

5. Density functional theory modeling of ZnO for gas sensor applications / M.J.S. Spencer

Metal oxides for gas sensing

Theoretical methods for studying gas-sensor reactions

Examples of DFT studies of gas-ZnO sensor reactions

Conclusions and outlook

6. Modeling interactions of metal oxide surfaces with water / L. Vlcek ... [et al.]

Metal oxide-water interactions and their study

Electronic structure and surface reactions

Thermodynamic and structural aspects of adsorption

Dynamics of adsorbed water

Perspectives

7. Density functional theory study of water dissociative chemisorption on metal oxide surfaces / C. Zhou, H. Cheng

Catalytic water dissociation on metal oxide surfaces

8. First-principles studies of hydrogen spillover mechanisms on metal oxides / L. Chen, M. Yang, H. Cheng

General view of spillover

Computational approach

Hydrogen spillover in MoO3

Hydrogen spillover in Al2O3

Hydrogen spillover in WO3

9. Adsorption and diffusion of adatoms and small clusters on metal oxide surfaces / R. Ferrando, A. Fortunelli

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

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

11. Segregation-induced grain-boundary electrical potential in ionic oxide materials: simulation approaches and pending challenges / R. L. González Romero ... [et al.]

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

Index.

Notes:

Description based upon print version of record.

Includes bibliographical references and index.

Title from PDF t.p. (viewed on September 14, 2012).

ISBN:

1-283-89595-1

1-60650-311-1

OCLC:

824469346