1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
CO oxidation on PdO surfaces
Rent:
Rent this article for
USD
10.1063/1.3464481
/content/aip/journal/jcp/133/8/10.1063/1.3464481
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/8/10.1063/1.3464481

Figures

Image of FIG. 1.
FIG. 1.

The top and side views of the (a) and (b) PdO(100)–O and (c) and (d) PdO(101) supercells.

Image of FIG. 2.
FIG. 2.

Comparison of CO reactions with surface oxygen on the (a) PdO(101) and (b) PdO(100)–O surfaces. The initial zero-energy reference state corresponds to CO in the gas phase and the final state to a formed oxygen vacancy and in the gas phase.

Image of FIG. 3.
FIG. 3.

(a) Schematic view of the most favorable adsorption geometries for molecular oxygen around the oxygen vacancy on the PdO(101) surface. The letter after adsorption energy refers to the closed [c] or open [o] vacancy. (b) The comparable adsorption geometries on the PdO(100)–O surface with a single vacancy and five different positions for the second adjacent vacancy.

Image of FIG. 4.
FIG. 4.

The most favorable paths for vacancy refilling on the PdO(101) surface via dissociation of adsorbed molecular oxygen. The initial zero-energy reference state corresponds to the oxygen vacancy and in the gas phase and the final state to the regenerated surface and in the gas phase.

Tables

Generic image for table
Table I.

The surface energies for the different PdO(100) and PdO(101) surface terminations at 600 K and 1 atm.

Generic image for table
Table II.

The adsorption energies on the PdO(100)–O and PdO(101) surfaces.

Generic image for table
Table III.

The comparison of activation energies and reaction rate constants at 600 K for CO oxidation paths on the PdO(101) surface without considering the effect of competing adsorption.

Generic image for table
Table IV.

The comparison of activation energies and reaction rate constants at 600 K for CO oxidation paths on the PdO(100)–O surface.

Loading

Article metrics loading...

/content/aip/journal/jcp/133/8/10.1063/1.3464481
2010-08-24
2014-04-16
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: CO oxidation on PdO surfaces
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/8/10.1063/1.3464481
10.1063/1.3464481
SEARCH_EXPAND_ITEM