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Methane combustion on Pd-based model catalysts: Structure sensitive or insensitive?
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10.1063/1.3236527
/content/aip/journal/jcp/131/14/10.1063/1.3236527
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/14/10.1063/1.3236527

Figures

Image of FIG. 1.
FIG. 1.

Schematic of four high-symmetry adsorption geometries of on Pd(100). The large blue, small gray, and small white balls represent Pd, C, and H atoms, respectively.

Image of FIG. 2.
FIG. 2.

Correlation of adsorption energy with the -band centers for methyl on the (100), (110), and (111) surfaces of Pd in top configuration.

Image of FIG. 3.
FIG. 3.

Side and top views of the stepped Pd(111) surface: edge-top site (A), edge-bridge site (B), terrace-hcp site (C), terrace-fcc site (D), step-hcp site (E), and step-fcc site (F).

Image of FIG. 4.
FIG. 4.

Geometries of PdO(100) and PdO(110). Red balls denote O atoms and blue balls denote Pd atoms.

Image of FIG. 5.
FIG. 5.

IS, TS, and FS structures for the methane dissociation on different palladium surfaces. The blue, red, gray, and white balls represent Pd, O, C, and H atoms, respectively.

Image of FIG. 6.
FIG. 6.

Relationship between the total energies of TSs and FSs for C–H bond breaking on clean Pd(100), Pd(110), Pd(111), and stepped Pd(111) surfaces.

Tables

Generic image for table
Table I.

Calculated adsorption energy of possible species involved in the methane decomposition on different palladium surfaces . All energies are in eV.

Generic image for table
Table II.

Calculated reaction energies of methane decomposition on clean, oxygen precovered palladium surfaces, and palladium oxide. The unit of energy is eV.

Generic image for table
Table III.

Properties of the TSs of methane decomposition on the clean, oxygen precovered palladium, and palladium oxide surfaces. H represents the activated H atom of methane, and represent the distance between C and H, H and O, respectively, and is the imaginary frequency of the TS.

Generic image for table
Table IV.

Energy decomposition of the calculated activation energy. The unit of energy is eV. In the gas phase, the C–H bonding energy of is calculated to be −4.85 eV.

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/content/aip/journal/jcp/131/14/10.1063/1.3236527
2009-10-14
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Methane combustion on Pd-based model catalysts: Structure sensitive or insensitive?
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/14/10.1063/1.3236527
10.1063/1.3236527
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