Eley{endash}Rideal and hot-atom reaction dynamics of H(g) with H adsorbed on Cu(111)

Journal Article · Wed Oct 01 04:00:00 EDT 1997 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.474302· OSTI ID:632535

Caratzoulas, S; Jackson, B ^[1]; Persson, M ^[2]

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1. Department of Chemistry, Lederle Graduate Research Center, University of Massachusetts, Amherst, Massachusetts 01003 (United States)
2. Department of Applied Physics, Chalmers University of Technology and University of Goeteborg, S-412 96 Goeteborg (Sweden)

Quasiclassical trajectory studies have been performed for the reaction between an H (or D) atom incident from the gas phase and a H (or D) atom adsorbed onto a Cu(111) surface. Results from a density functional calculation of the interaction between H and a Cu(111) surface are used to construct a detailed potential energy surface which contains all six nuclear degrees of freedom. Impacts of the incident atom close to the adsorbate can lead to direct Eley{endash}Rideal reactions and the dynamics of these reactions are explored. Interaction of the incident atom with the adsorbate also results in trapping, with a high probability. This adsorbate-mediated trapping mechanism is important for impacts within 2 {Angstrom} of the adsorbate. At larger impact parameters scattering from the corrugation also leads to trapping. These trapped {open_quotes}hot{close_quotes} atoms can go on to react with an adsorbed species, and the dynamics of such hot-atom reactions are explored. The final-state distributions of the products are examined with regard to isotope effects for the direct and hot-atom pathways, and compared with experiment. {copyright} {ital 1997 American Institute of Physics.}

• DOE Contract Number: FG02-87ER13744
• OSTI ID: 632535
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 16 Vol. 107; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
ADSORPTION
CATALYSIS
CHEMICAL BONDS
CHEMICAL REACTION KINETICS
COPPER
DEUTERIUM
HYDROGEN
ISOTOPE EFFECTS
POTENTIAL ENERGY
ROTATIONAL STATES
TRAPPING
VIBRATIONAL STATES