Atomic and molecular adsorption on Ru(0001)

Journal Article · Thu Aug 01 04:00:00 EDT 2013 · Surface Science

DOI:https://doi.org/10.1016/j.susc.2013.04.002· OSTI ID:1233797

Herron, Jeffrey A.; Tonelli, Scott; Mavrikakis, Manos

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.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: DOE Office of Science; USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1233797
• Journal Information: Surface Science, Journal Name: Surface Science Journal Issue: C Vol. 614; ISSN 0039-6028
• Publisher: Elsevier
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
Environmental Molecular Sciences Laboratory