Accession Number : ADA589157


Title :   Catalysis by Single Atoms: Water Gas Shift and Ethylene Hydrogenation


Descriptive Note : Final technical rept. 1 Mar 2006 - 30 Nov 2008


Corporate Author : CALIFORNIA UNIV REGENTS SANTA BARBARA


Personal Author(s) : Metiu, Horia


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a589157.pdf


Report Date : 20 Apr 2009


Pagination or Media Count : 36


Abstract : Oxides are used extensively in industry for catalytic oxidation, oxidative dehydrogenation and catalytic combustion. Our work explores the following idea: by creating -VO-M-O-N-O bonds at the surface of an N-xO-y oxide, we can activate the middle oxygen atom and also the cation M. By confining catalysis to an atomic-size active center, we can control the selectivity of the catalyst. Such structures can be created by doping the oxide (for example making Au xTi_{ l-x}0, with x less than 0.2) or by depositing an oxide cluster (for example VO z with z between I and 4) on another oxide (e.g. CeO 2). A huge number of such combinations can be prepared and we assume that among them there will be some very good catalyst. We used density functional theory to explore the catalytic properties of a large number of combinations of M and N. We also published a study of chemical kinetics for catalytic reactions that highlights the deficiencies of the phenomenological kinetics. We have studied the chemistry of very small Au clusters adsorbed on titania surface.


Descriptors :   *ATOMS , *CATALYSIS , *ETHYLENE , *GASES , *SHIFTING , *WATER , COMBUSTION , DEHYDROGENATION , DENSITY FUNCTIONAL THEORY , KINETICS , OXIDATION , OXIDES , RUTILE


Subject Categories : Inorganic Chemistry
      Organic Chemistry
      Physical Chemistry
      Atomic and Molecular Physics and Spectroscopy
      Mechanics


Distribution Statement : APPROVED FOR PUBLIC RELEASE