Quantum mechanical study of H(g)+Cl--Au(111): Eley--Rideal mechanism

Journal Article · Sun May 15 04:00:00 EDT 1994 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.466862· OSTI ID:5007417

Jackson, B ^[1]; Persson, M ^[2]; Kay, B D ^[3]

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1. Department of Chemistry, 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)
3. Molecular Science Research Center, Pacific Northwest Laboratory P.O. Box 999, Richland, Washington 99352 (United States)

Beams of atomic hydrogen are known to react with halogens adsorbed on metal surfaces, and an Eley--Rideal mechanism has been suggested. The collinear reaction of gas phase H with Cl atoms adsorbed on an Au(111) surface is explored using time dependent quantum techniques. Probabilities for reaction and reflection are computed as a function of incident H energy and Cl--metal vibrational state. The time evolution is examined and a long lived intermediate is found to exist in which the Cl is bound to both the H and the metal. The probability for Eley--Rideal reaction is found to be small, on the order of a few to several percent, due primarily to the mass mismatch. The vibrational distribution of the product HCl and the temperature dependence of the reaction probability are in agreement with experiment.

• DOE Contract Number: AC06-76RL01830; FG02-87ER13744
• OSTI ID: 5007417
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 100:10; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
665300* -- Interactions Between Beams & Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ADSORPTION
ATOM COLLISIONS
CATALYSIS
CHEMICAL COMPOSITION
CHEMICAL REACTIONS
CHLORINE
COLLISIONS
CRYSTALS
ELEMENTS
ENERGY DEPENDENCE
GOLD
HALOGENS
HETEROGENEOUS CATALYSIS
HYDROGEN
METALS
MONOCRYSTALS
NONMETALS
SORPTION
TEMPERATURE DEPENDENCE
TRANSITION ELEMENTS