Eley{endash}Rideal and hot-atom reaction dynamics of H(g) with H adsorbed on Cu(111)
- Department of Chemistry, Lederle Graduate Research Center, University of Massachusetts, Amherst, Massachusetts 01003 (United States)
- 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, Vol. 107, Issue 16; Other Information: PBD: Oct 1997
- Country of Publication:
- United States
- Language:
- English
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