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Using density functional theory and cluster expansion-based Monte Carlo simulations, we examine the effect of Pd dispersion on the energetics and barriers for the reaction of O 2 with H atoms to form H 2 O and H 2 O 2 on a AuPd/Pd(111) alloy surface. Our calculations show that this hydrogenation reaction is considerably affected by the distribution of Pd and Au atoms...
Vanadium-containing hexagonal mesoporous silica catalysts were tested in oxidative dehydrogenation of ethane. V-HMS catalysts (0.3–9.0wt.%V) were prepared by impregnation with solution of vanadyl acetylacetonate, and by incorporation of vanadium in the synthesis process. The prepared catalysts achieved a different distribution of vanadium species (isolated monomeric units with tetrahedral coordination,...
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