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Accession Number
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ADA567057
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Title
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Catalysis by Atomic-Sized Centers: Methane Activation for Partial Oxidation and Combustion.
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Publication Date
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May 2012
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Media Count
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10p
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Personal Author
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H. Metiu
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Abstract
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Oxides catalyze many reactions that convert alkanes or carbon dioxide to high-value chemicals, but very few achieve the conversion and the selectivity necessary for commercial application. The principal investigator (PI) used quantum mechanics to search for surface modifications that will improve catalytic performance of oxides. He examined three kinds of modifications. (1) The substitution of some of the cations of the oxide with other cations (e.g. replace some Ce atoms in CeO2 with La). (2) The deposition of a submonolayer of oxide clusters of one kind on an oxide of a different kind (e.g. VOx clusters on the surface of CeO2). (3) Halogenate the oxide surface by adsorbing halogens or by substituting some oxygen atoms with halogens. Given the limited knowledge of surface structure and composition of working catalysts and the approximation inherent in the calculations, the PI emphasized the search for qualitative trends and design principles which guided experiments performed in collaboration with colleagues. The main conclusion of these studies is that all these modifications improve catalytic performance of oxides.
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Keywords
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Catalysis
Cations
Halogenation
Mechanics
Methane
Modification
Oxides
Quantum mechanical calculations
Quantum theory
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Source Agency
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Non Paid ADAS
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NTIS Subject Category
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99F - Physical & Theoretical Chemistry
46 - Physics
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Corporate Author
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California Univ. Regents, Santa Barbara. Office of Research.
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Document Type
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Technical report
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Title Note
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Final technical rept. 1 Aug 2009-30 Nov 2011.
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NTIS Issue Number
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1308
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Contract Number
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FA9550-09-1-0333
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