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

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

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Pulido, A.; Boronat Zaragoza, M.; Corma Canós, A. (2012). Propene epoxidation with H2/H2O/O-2 mixtures over gold atoms supported on defective graphene: A theoretical study. Journal of Physical Chemistry C. 116(36):19355-19362. doi:10.1021/jp3055125

Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10251/61500

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Title: Propene epoxidation with H2/H2O/O-2 mixtures over gold atoms supported on defective graphene: A theoretical study
Author:
UPV Unit: Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química
Universitat Politècnica de València. Departamento de Química - Departament de Química
Issued date:
Abstract:
[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 ...[+]
Subjects: DENSITY-FUNCTIONAL THEORY , GAS-PHASE EPOXIDATION , AUGMENTED-WAVE METHOD , HYDROGEN-PEROXIDE , PROPYLENE EPOXIDATION , AU/TIO2 CATALYSTS , O-2 , H-2 , OXIDE , CLUSTERS
Copyrigths: Cerrado
Source:
Journal of Physical Chemistry C. (issn: 1932-7447 )
DOI: 10.1021/jp3055125
Publisher:
American Chemical Society
Publisher version: http://dx.doi.org/10.1021/jp3055125
Thanks:
The authors thank Spanish MINECO (MAT2011-28009 and Consolider Ingenio 2010-MULTICAT, CSD2009-00050) and Generalitat Valenciana (PROMETEO/2008/130) for financial support and Red Espanola de Supercomputacion (RES) and Centre ...[+]
Type: Artículo

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