A first principles study of carbon-carbon coupling over the {0001} surfaces of Co and Ru

Q. Ge, M. Neurock, H. A. Wright, N. Srinivasan

Research output: Contribution to journalArticlepeer-review

67 Scopus citations

Abstract

The coupling of CH (methylidyne) and CH2 (methylene), to form CHCH2 (vinyl), over Co and Ru surfaces has been studied with the nonlocal gradient-corrected density functional theory slab calculations. The results show that this reaction is slightly exothermic on Co while endothermic on Ru within a (2 × 2) surface unit cell. Transition states were isolated on both surfaces, and the reaction barriers were found to be 55.9 and 116.5 kJ/mol on Co and Ru, respectively. The structures of the transition state on the two metal surfaces are similar; both involve the formation of a multicentered bond.

Original languageEnglish (US)
Pages (from-to)2826-2829
Number of pages4
JournalJournal of Physical Chemistry B
Volume106
Issue number11
DOIs
StatePublished - Mar 21 2002

Fingerprint

Dive into the research topics of 'A first principles study of carbon-carbon coupling over the {0001} surfaces of Co and Ru'. Together they form a unique fingerprint.

Cite this