Accession Number:

ADA207136

Title:

Kinetics of Ni(CO)4 Formation

Descriptive Note:

Final rept. 1 Oct 1976-30 Sep 1980

Corporate Author:

BATTELLE MEMORIAL INST COLUMBUS OH COLUMBUS LABS

Personal Author(s):

Report Date:

1980-11-26

Pagination or Media Count:

43.0

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 Ni100 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.

Subject Categories:

  • Inorganic Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE