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Title: Atomic and molecular adsorption on Ru(0001)

The adsorption properties of a variety of atoms (H, O, N, S, and C), molecules (N2, HCN, CO, NO, and NH3) and molecular fragments (CN, NH2, NH, CH3, CH2, CH, HNO, NOH, and OH) are calculated on the (0001) facet of ruthenium using periodic, self-consistent, density functional theory calculations (DFT-GGA) at 1/4 ML coverage. For each species, we determine the optimal binding geometry and corresponding binding energy. The vibrational frequencies of these adsorbed species are calculated and are found to be in good agreement with experimental values that have been reported in the literature. From the binding energies, we calculate potential energy surfaces for the decomposition of NO, CO, N2, NH3, and CH4 on Ru(0001), showing that the decomposition of all of these molecules is thermochemically preferred to their desorption.
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Publication Date:
OSTI Identifier:
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Surface Science; Journal Volume: 614; Journal Issue: C
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org:
Country of Publication:
United States
74 ATOMIC AND MOLECULAR PHYSICS Environmental Molecular Sciences Laboratory