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.
Correlation of adsorption energy with the -band centers for methyl on the (100), (110), and (111) surfaces of Pd in top configuration.
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).
Geometries of PdO(100) and PdO(110). Red balls denote O atoms and blue balls denote Pd atoms.
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.
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.
Calculated adsorption energy of possible species involved in the methane decomposition on different palladium surfaces . All energies are in eV.
Calculated reaction energies of methane decomposition on clean, oxygen precovered palladium surfaces, and palladium oxide. The unit of energy is eV.
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.
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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