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Trends in the Reactivity of Molecular O-2 with Copper Clusters: Influence of Size and Shape

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Trends in the Reactivity of Molecular O-2 with Copper Clusters: Influence of Size and Shape

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Fernandez, E.; Boronat Zaragoza, M.; Corma Canós, A. (2015). Trends in the Reactivity of Molecular O-2 with Copper Clusters: Influence of Size and Shape. Journal of Physical Chemistry C. 119(34):19832-19846. doi:10.1021/acs.jpcc.5b05023

Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10251/66028

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Title: Trends in the Reactivity of Molecular O-2 with Copper Clusters: Influence of Size and Shape
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:
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 ...[+]
Subjects: DENSITY-FUNCTIONAL THEORY , EFFECTIVE CORE POTENTIALS , TRANSITION-METAL ATOMS , AUGMENTED-WAVE METHOD , GOLD CLUSTERS , BASIS-SETS , PLATINUM CLUSTERS , CARBON-MONOXIDE , SPLIT-VALENCE , PARTICLE-SIZE
Copyrigths: Cerrado
Source:
Journal of Physical Chemistry C. (issn: 1932-7447 )
DOI: 10.1021/acs.jpcc.5b05023
Publisher:
American Chemical Society
Publisher version: http://dx.doi.org/10.1021/acs.jpcc.5b05023
Thanks:
The authors acknowledge financial support from the Spanish Ministry of Economy and Competitiveness (MINECO) through the Severo Ochoa program (SEV-2012-0267) and operating grant Consolider Ingenio Multicat CSD-2009-00050, ...[+]
Type: Artículo

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