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Thermodynamics of an Electrocyclic Ring-Closure Reaction on Au(111)
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Linköping University.ORCID iD: 0000-0002-1345-0006
2016 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 38, 21716-21721 p.Article in journal (Refereed) Published
Abstract [en]

We have computationally studied the effects of temperature on the reaction pathway of an electrocyclic ring-closure reaction on the Au(111) surface, particularly focusing on thermodynamic aspects of the reaction. The electrocyclic ring closure is accompanied by a series of dehydrogenation steps, and while it is found that temperature, in terms of vibrational entropy and enthalpy, has a reducing effect on most energy barriers, it does not alter the qualitative appreciation of the reaction kinetics. However, it is found that the way the abstracted hydrogen atoms are treated is crucial for the thermodynamics of the reaction. The overall reaction is highly endothermic but becomes thermodynamically favorable due to the entropy gain of the hydrogen byproducts, which desorb associatively from the surface as H2. The study provides new outlooks for the theoretical treatment of reactions related to on-surface synthesis, anticipated to be instructive for future studies.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2016. Vol. 120, no 38, 21716-21721 p.
National Category
Physical Chemistry Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-131752DOI: 10.1021/acs.jpcc.6b08755ISI: 000384626800063OAI: oai:DiVA.org:liu-131752DiVA: diva2:1010181
Available from: 2016-10-03 Created: 2016-10-03 Last updated: 2017-11-30Bibliographically approved

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CiteExportLink to record
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  • apa
  • harvard1
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