Catalysis by Single Atoms: Water Gas Shift and Ethylene Hydrogenation
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 20, 2009
- Accession Number
- ADA589157
Entities
People
- Horia Metiu
Organizations
- University of California Regents