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Unraveling the Mech...
Unraveling the Mechanism of the Covalent Coupling Between Terminal Alkynes on a Noble Metal
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- Björk, Jonas (författare)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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- Zhang, Yi-Qi (författare)
- Technische Universität München, Garching, Germany
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- Klappenberger, Florian (författare)
- Technische Universität München, Garching, Germany
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- Barth, Johannes V. (författare)
- Technische Universität München, Garching, Germany
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- Stafström, Sven (författare)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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(creator_code:org_t)
- 2014-01-30
- 2014
- Engelska.
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Ingår i: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 118:6, s. 3181-3187
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https://liu.diva-por... (primary) (Raw object)
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http://liu.diva-port...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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