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Accession Number ADA567057
Title Catalysis by Atomic-Sized Centers: Methane Activation for Partial Oxidation and Combustion.
Publication Date May 2012
Media Count 10p
Personal Author H. Metiu
Abstract 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.
Keywords Catalysis
Quantum mechanical calculations
Quantum theory

Source Agency Non Paid ADAS
NTIS Subject Category 99F - Physical & Theoretical Chemistry
46 - Physics
Corporate Author California Univ. Regents, Santa Barbara. Office of Research.
Document Type Technical report
Title Note Final technical rept. 1 Aug 2009-30 Nov 2011.
NTIS Issue Number 1308
Contract Number FA9550-09-1-0333

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