Theory of the dissociation dynamics of small molecules on metal surfaces: Finite temperature studies. [Dept. of Chemistry, Univ. of Massachusetts, Amherst]
The goal of this study is to gain a better understanding of metal-catalyzed reactions by examining in detail the dynamics of molecule-metal interactions. Much effort has been focused on treating the molecule quantum mechanically when necessary, and including the effects of finite surface temperature. Recently developed time-dependent quantum techniques have been used to compute the dissociative sticking probability of H[sub 2], HD, and D[sub 2] on Cu and Ni surfaces. All molecular degrees of freedom can now be included either quantum mechanically or classically. The dependence upon translational and internal molecular energy, the angle and site of surface impact, and the details of the molecule-metal interaction potential have been examined. Similar techniques have been used to study the Eley-Rideal mechanism for the recombinative desorption of adsorbed H and D atoms with gas-phase H and D atoms. Several useful methods for coupling gas particles to the thermal vibrations of the solid have been developed and used in studies of energy transfer and sticking. The trapping of H[sub 2] and other diatomics in weakly bound molecular precursors to dissociative adsorption is also of interest.
- Research Organization:
- Massachusetts Univ., Amherst, MA (United States). Dept. of Chemistry
- Sponsoring Organization:
- USDOE; USDOE, Washington, DC (United States)
- DOE Contract Number:
- FG02-87ER13744
- OSTI ID:
- 6990456
- Report Number(s):
- DOE/ER/13744-13; ON: DE93005870
- Country of Publication:
- United States
- Language:
- English
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Theory of the dissociation dynamics of small molecules on metal surfaces: Finite temperature studies
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
COPPER
MOLECULE COLLISIONS
DEUTERIUM
COLLISIONS
HYDROGEN
HYDROGEN DEUTERIDE
NICKEL
ADSORPTION
DESORPTION
DISSOCIATION
ENERGY DEPENDENCE
PROGRESS REPORT
REACTION KINETICS
DEUTERIDES
DEUTERIUM COMPOUNDS
DOCUMENT TYPES
ELEMENTS
HYDROGEN COMPOUNDS
HYDROGEN ISOTOPES
ISOTOPES
KINETICS
LIGHT NUCLEI
METALS
NONMETALS
NUCLEI
ODD-ODD NUCLEI
SORPTION
STABLE ISOTOPES
TRANSITION ELEMENTS
665300* - Interactions Between Beams & Condensed Matter- (1992-)
400701 - Radiochemistry & Nuclear Chemistry- Hot-Atom Chemistry