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The thermostabilising effect of La doping on γ-Al2O3 a molecular dynamics simulation study

✍ Scribed by Luis Javier Alvarez; Jean Paul Jacobs; Javier Fernández Sanz; JoséAntonio Odriozola

Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
575 KB
Volume
95
Category
Article
ISSN
0167-2738

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✦ Synopsis

Molecular dynamics simulations of the surface of y-Al,O, have been carried out at 1000 K with three different La coverages in order to study the thermostabilising effect of rare earth cations. The system consisted originally of a y-Al,O, sample constituted of 1440 particles from which IO, 15 and 20 aluminium cations of high coordination were replaced by lanthanum cations. The thermostabilising effect is described in terms of the hindering of migration of tetrahedral aluminium cations by the presence of highly coordinated lanthanum cations.

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