Unraveling the mechanism of the covalent coupling between terminal alkynes on a noble metal

Jonas Björk, Yi Qi Zhang, Florian Klappenberger, Johannes V. Barth, Sven Stafström

Research output: Contribution to journalArticlepeer-review

68 Scopus citations

Abstract

The mechanism of the newly reported route for surface-assisted covalent coupling of terminal alkynes on Ag(111) is unraveled by density functional theory based transition state calculations. We illustrate that the reaction path is fundamentally different from the classical coupling schemes in wet chemistry. It is initiated by the covalent coupling between two molecules instead of single-molecule dehydrogenation. The silver substrate is found to play an important role stabilizing the intermediate species by chemical bonds, although it is hardly active electronically in the actual coupling step. The dimer intermediate is concluded to undergo two subsequent dehydrogenation processes expected to be rate-limiting according to the comparatively large barriers, which origin is discussed.

Original languageEnglish
Pages (from-to)3181-3187
Number of pages7
JournalJournal of Physical Chemistry C
Volume118
Issue number6
DOIs
StatePublished - 13 Feb 2014

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