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Computer modelling techniques are used to investigate the surface properties and defect chemistry of the La 2 NiO 4 material.
Relaxed surface structures and energies are calculated for the low index planes which are used to predict the equilibrium crystal morphology. The Sr dopant at the La site is calculated to be the most soluble of the alkaline earth metalsin accord with observation. Charge compensation is predicted to occur via the formation of Ni IIIwhich is consistent with bulk calculations and catalytic models in which Ni III species are correlated to the observed catalytic activity.
The article was received on 22 Maraccepted on 22 Jun and first published on 07 Aug Surface structures and defect properties of pure and doped La 2 NiO 4. If you are not the author of this article and you wish to reproduce material from it in a third party non-RSC publication you must formally request permission using Copyright Clearance Center.
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