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Propene epoxidation with H2/H2O/O-2 mixtures over gold atoms supported on defective graphene: A theoretical study

Pulido, Angeles; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (American Chemical Society, 2012-09-13)

[EN] The mechanism of propene epoxidation by H-2/H2O/O-2 mixtures catalyzed by gold atoms supported on defective graphene has been investigated by means of periodic density functional theory (DFT) calculations. The fact ...
Rigid/Flexible Organic Structure Directing Agents for Directing the Synthesis of Multipore Zeolites: A Computational Approach

Pulido, Angeles; Moliner Marin, Manuel; Corma Canós, Avelino (American Chemical Society, 2015-04-09)

[EN] The preferential crystallization of pure silica ITQ-39 and MFI zeolites using SDAEt and SDAPr, respectively, as organic structure directing agents (SDAs) is investigated here by theoretical methods using a periodic ...
Trends in the Reactivity of Molecular O-2 with Copper Clusters: Influence of Size and Shape

Fernandez, Estefania; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (American Chemical Society, 2015-08-27)

The adsorption and dissociation of molecular O-2 on copper clusters of varying size and morphology (Cur with n = 3-8, 13, and 38 atoms) has been systematically investigated using several DFT approaches. Different modes of ...

Mostrando ítems 1-3 de 3