Paper Titles
Electron Transport and Dielectric Breakdown Kinetics in Pr2O3 High K Films
p.21
Diffusion Rates of51Cr,54Mn and 59Fe in MnCr2O4 and FeCr2O4 Spinels
p.27
Phase Transformations and Interstitial Atom Diffusion in Iron-Nitride, Iron-Carbonitride and Iron-Carbide Layers
p.32
Contribution to the Theory of Demixing of Yttrium in Yttria-Stabilized-Zirconia in an Electric Field
p.42
Computer Modelling of Oxygen Mobility at Ceria Surfaces and the Construction of Ceria Nanotube Models
p.48
Extraction of Diffusion Correlation Information from Tracer, Interdiffusion and Ionic Conductivity Data
p.54
Hydrogen Diffusion Mechanisms and Hydrogen-Dopant Interactions in Diamond
p.63
Electric-Field-Enhanced Thermal Emission from Osmium-Related Deep Level in n-GaAs
p.73
Water Diffusion in Silicate Glasses and Melts
p.79

Computer Modelling of Oxygen Mobility at Ceria Surfaces and the Construction of Ceria Nanotube Models

Article Preview

Abstract:

The aim of this paper is to describe the recent progress in using atomistic simulation techniques to develop simulation models of ceria nanotubes and to model oxygen ion transport at ceria surfaces. The basis of these atomistic techniques is to use the Born Model of Solids where parameterized analytical equations are employed to describe the interactions between atoms. Once these interatomic forces are specified energy minimization and molecular dynamics techniques can be applied to the models.

You might also be interested in these eBooks
Mass and Charge Transport in Inorganic Materials III View Preview

Info:

Periodical:

Advances in Science and Technology (Volume 46)

Pages:

48-53

DOI:

https://doi.org/10.4028/www.scientific.net/AST.46.48

Citation:

Cite this paper

Online since:

October 2006

Authors:

P. Martin, S. C. Parker, D.C. Sayle, G.W. Watson

Keywords:

Ceria, Inorganic Nanotube, Oxygen Migration

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

© 2006 Trans Tech Publications Ltd. All Rights Reserved

Share:

Citation:

References

[1] G. A. Deluga, J. R. Salge, L. D. Schmidt, X. E. Verykios, Renewable Hydrogen from Ethanol by Autothermal Reforming Science (2004) 303, 993.

DOI: 10.1126/science.1093045

Google Scholar

[2] K. Otsuka, T. Ushiyama, I. Yamanaka, Electron Localization Determines Defect Formation on Ceria Substrates Chem. Lett. (1993) 9, 1517.

Google Scholar

[3] A, Trovarelli. Ed., Catalysis by Ceria and Related Materials (Imperial College Press, London, 2002).

Google Scholar

[4] S. Park, J. M. Vohs, R. J. Gorte, Direct oxidation of hydrocarbons in a solid-oxide fuel cell Nature (2000) 404, 265.

DOI: 10.1038/35005040

Google Scholar

[5] M. Born, J.E. Mayer, Z. Phys. Physik 75 (1932) 1.

Google Scholar

[6] B. G. Dick and A. W. Overhauser, Phys. Rev., 1958, 112, 90.

Google Scholar

[7] W. Smith and T. Forester, J. Molec. Graphics, 14 136 (1996).

Google Scholar

[8] Balducci G, Islam M S, Gale J D, Kaspar J, Fornasiero P and Graziani M, Computer Simulation Studies of the Bulk Reduction and Oxygen Migration in Ce xZr 1-xO 2 Solid Solutions, J. Phys. Chem. 101, 1750-1753 (1997).

DOI: 10.1021/jp962530g

Google Scholar

[9] G. Vlaic, P. Fornasiero, S. Geremia, J. Ka par and M. Graziani. Relationship between the Zirconia-Promoted Reduction in the Rh-Loaded Ce0. 5Zr0. 5O2Mixed Oxide and the Zr-O Local Structure. J. Catalysis 168, 2 , 386-392 (1997).

DOI: 10.1006/jcat.1997.1644

Google Scholar

[10] D.J. Harris, M.Y. Lavrentiev, J.H. Harding, N.L. Allan and J.A. Purton, Novel Exchange Mechanisms in the Surface Diffusion of Oxides J. Phys. Cond. Mat. 16 (2004), L187-L192.

DOI: 10.1088/0953-8984/16/13/l03

Google Scholar

[11] G.W. Watson, E.T. Kelsey, N.H. de Leeuw, D.J. Harris, S.C. Parker, J. Chem. Soc. Faraday Trans. 92 (1996) 433.

Google Scholar