Kinetics of Ni(CO)4 Formation
Abstract
The interaction of Carbon Monoxide with a nickel (100) surface was examined theoretically via semi-empirical calculations. The energetics of nickel clusters (of 1 to 18 atoms0 interacting with 1 to 3 CO molecules were examined. A model for the high coverage regime of CO on Ni(100) was developed. Studies with this model suggested that nickel dicarbonyl might be the desorbing species initially formed in the carbonylation process. Preliminary transition state calculations of an empirical nature indicated a large activation energy requirement for formation via a nickel monocarbonyl intermediate. Bonding of a single CO (low coverage regime) was examined on (100), (110), and (111) surfaces of nickel. In general, sites allowing multiple coordination were preferred. Nickel.
Document Details
- Document Type
- Technical Report
- Publication Date
- Nov 26, 1980
- Accession Number
- ADA207136
Entities
People
- Lynn T. Redmon
Organizations
- Battelle Memorial Institute