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Unraveling the Mechanism of the Covalent Coupling Between Terminal Alkynes on a Noble Metal
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
Technische Universität München, Garching, Germany.
Technische Universität München, Garching, Germany.
Technische Universität München, Garching, Germany.
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2014 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 118, no 6, 3181-3187 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2014. Vol. 118, no 6, 3181-3187 p.
National Category
Physical Chemistry Condensed Matter Physics
URN: urn:nbn:se:liu:diva-104257DOI: 10.1021/jp5002918ISI: 000331493400033OAI: diva2:696148
Available from: 2014-02-13 Created: 2014-02-13 Last updated: 2014-04-09Bibliographically approved

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