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Generation of defects on oxide supports by doping with metals and their role in oxygen activation

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Generation of defects on oxide supports by doping with metals and their role in oxygen activation

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Boronat Zaragoza, M.; Corma Canós, A. (2011). Generation of defects on oxide supports by doping with metals and their role in oxygen activation. Catalysis Today. 169(1):52-59. doi:10.1016/j.cattod.2010.10.061

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Title: Generation of defects on oxide supports by doping with metals and their role in oxygen activation
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:
Doping of anatase TiO2 with Au and Fe has been investigated using DFT methods. The geometry distortion, charge and spin density distribution in the lattice and oxygen vacancy formation energies calculated for the Au- and ...[+]
Subjects: DFT , Doped oxides , Catalysis , O(2) activation , Gold , Iron
Copyrigths: Cerrado
Source:
Catalysis Today. (issn: 0920-5861 )
DOI: 10.1016/j.cattod.2010.10.061
Publisher:
Elsevier
Publisher version: http://dx.doi.org/10.1016/j.cattod.2010.10.061
Thanks:
We thank Consolider-Ingenio-2010 (project MULTICAT) for financial support and Red Espanola de Supercomputacion (RES) and Centre de Calcul de la Universitat de Valencia for computational resources and technical assistance.[+]
Type: Artículo

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