Theory of the dissociation dynamics of small molecules on metal surfaces: Finite temperature studies. Annual progress report, July 1, 1991--June 30, 1992
The goal of this study is to gain a better understanding of metal- catalyzed reactions via a detailed examination of the dynamics of molecule-metal interactions. Much effort has focused on treating the molecule as quantum mechanically as possible, 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} on various metal surfaces. All molecular degrees of freedom are included either quantum mechanically or classically. The dependence upon translational and internal molecular energy, the angle and site of the surface impact, and the details of the molecule-metal interaction potential were examined. Similar techniques have been used to study the Eley-Rideal mechanism for the recombinative desorption of adsorbed H atoms with gas phase H atoms. Extremely accurate methods for coupling the molecule to the thermal vibrations of the solid have been developed. They are being used in a general study of sticking, as well as to examine the trapping of H{sub 2} and other diatomics in weakly bound molecular precursors to dissociative adsorption.
- Research Organization:
- Massachusetts Univ., Amherst, MA (United States). Dept. of Chemistry
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- FG02-87ER13744
- OSTI ID:
- 10134493
- Report Number(s):
- DOE/ER/13744-12; ON: DE92011188
- Resource Relation:
- Other Information: PBD: Feb 1992
- Country of Publication:
- United States
- Language:
- English
Similar Records
Theory of the dissociation dynamics of small molecules on metal surfaces: Finite temperature studies. Progress report, July 1, 1990--June 30, 1993
Theory of the dissociation dynamics of small molecules on metal surfaces: Finite temperature studies. [Dept. of Chemistry, Univ. of Massachusetts, Amherst]
Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
08 HYDROGEN
HYDROGEN
DISSOCIATION
ADSORPTION
DESORPTION
METALS
SORPTIVE PROPERTIES
ATOMS
RECOMBINATION
PROGRESS REPORT
TRAPPING
SCHROEDINGER EQUATION
NICKEL
COPPER
TIME DEPENDENCE
DEGREES OF FREEDOM
400201
360104
080201
CHEMICAL AND PHYSICOCHEMICAL PROPERTIES
PHYSICAL PROPERTIES
CHEMISORPTION STORAGE