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- Title
DFT Modeling of Mechanism of Hydrogenation of Phenylacetylene into Styrene on a Pd(111) Surface.
- Authors
Shamsiev, R. S.; Danilov, F. O.
- Abstract
A quantum chemical study of the possible routes of the phenylacetylene (PA) hydrogenation to styrene on a Pd(111) surface is carried out by the DFT-PBE method in the scalar-relativistic approximation. It is shown that the routes associated with the formation of the Ph-C-CH2 or Ph-CH-CH intermediates at the first stage have similar values of the turnover frequency (156 and 48 h-1, respectively). The route associated with the 1,2-hydride transfer in the adsorbed PA molecule is improbable due to the formation of a thermodynamically stable intermediate, Ph-CH-C. The interaction of the Ph group in the adsorbed PA molecule with the metal surface leads to the nonselective hydrogenation of the PA.
- Subjects
HYDROGENATION; DENSITY functional theory; REACTION mechanisms (Chemistry); ETHYNYL benzene; STYRENE; SURFACE chemistry; QUANTUM chemistry
- Publication
Kinetics & Catalysis, 2018, Vol 59, Issue 3, p333
- ISSN
0023-1584
- Publication type
Article
- DOI
10.1134/S0023158418030187