Theory of the dissociation dynamics of small molecules on metal surfaces: Finite temperature studies
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; USDOE, Washington, DC (United States)
- DOE Contract Number:
- FG02-87ER13744
- OSTI ID:
- 5498138
- Report Number(s):
- DOE/ER/13744-12; ON: DE92011188
- 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
ATOMS
RECOMBINATION
HYDROGEN
ADSORPTION
DESORPTION
DISSOCIATION
METALS
SORPTIVE PROPERTIES
COPPER
DEGREES OF FREEDOM
NICKEL
PROGRESS REPORT
SCHROEDINGER EQUATION
TIME DEPENDENCE
TRAPPING
DIFFERENTIAL EQUATIONS
DOCUMENT TYPES
ELEMENTS
EQUATIONS
NONMETALS
PARTIAL DIFFERENTIAL EQUATIONS
SORPTION
SURFACE PROPERTIES
TRANSITION ELEMENTS
WAVE EQUATIONS
400201* - Chemical & Physicochemical Properties
360104 - Metals & Alloys- Physical Properties
080201 - Hydrogen- Chemisorption Storage