Accession Number:

ADA207324

Title:

Adsorption and Reactions of Cyclic Sulfides on Mo(110)

Descriptive Note:

Technical rept.

Corporate Author:

CORNELL UNIV ITHACA NY DEPT OF CHEMISTRY

Report Date:

1989-04-01

Pagination or Media Count:

56.0

Abstract:

Molecular orbital calculations of the chemisorption and reactivity of ethylene sulfide and trimethylene sulfide on molybdenum 110 are presented, and compared to similar binding in model discrete Mo complexes. Our calculations suggest preferred bonding of the cyclic sulfides on 2- or 3-fold sites of the surface, by the expected S-lone pair donor mechanism. The concerted elimination of ethylene or cyclopropane is much easier on the surface than it is in model organometallic molecules. The activation barrier for ethylene sulfide decomposition calculated is substantially smaller than for trimethyylene sulfide. Various nonconcerted mechanisms and the role of coadsorbed sulfur and hydrogen were also probed.

Subject Categories:

  • Organic Chemistry
  • Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE