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Experimental and computational studies of γ-Al 2 O 3 show that 70 ± 2% of Al ions occupy octahedral interstitial sites in the fcc oxygen structure, and the rest tetrahedral sites. The experimental data come from 27 Al MAS NMR and the theoretical results from ab initio quantum mechanical energy calculations for nine superlattice structures, analysed to extract various...
Ab initio total energy calculations have been performed for CO chemisorption on Pd{110}. Local density approximation (LDA) calculations yield chemisorption energies which are significantly higher than experimental values but inclusion of the generalised gradient approximation (GGA) gives better agreement. In general, sites with higher coordination of the adsorbate to surface atoms lead to a larger...
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