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A Computational Study on CO Adsorption onto SnO2 Small Grains

Published online by Cambridge University Press:  01 February 2011

Anna M. Mazzone  and
V. Morandi
Anna M. Mazzone
Affiliation:
[email protected], CNR, IMM, Italy
V. Morandi
Affiliation:
CNR, IMM-via Gobetti 101 - Bologna-40129, Italy
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Abstract

The focus of this study is on the adsorption properties of the nanocrystalline materials and SnO2 has been chosen as the appropriate example. Therefore model structures consisting on SnO2 grains with a rutile lattice and a size comparable with the experimental ones have been considered and the adsorbed system is generated by depositing a CO molecule above a tin or oxygen atom on the grain surface. The calculations, based on semi-empirical Hartree-Fock and scattering theories, illustrate the dependence of the binding and adsorption energies of grains on their size and shape and show the effects of these energies on the grain conductance.

Keywords

adsorptiongrain sizeabsorption
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 900: Symposium O – Nanoparticles and Nanostructures in Sensors and Catalysis , 2005 , 0900-O03-15
Copyright
Copyright © Materials Research Society 2006

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References

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