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  Quantum-chemical investigation of hydrocarbon oxidative dehydrogenation over spin-active carbon catalyst clusters

Khavryuchenko, O., Frank, B., Trunschke, A., Hermann, K., & Schlögl, R. (2013). Quantum-chemical investigation of hydrocarbon oxidative dehydrogenation over spin-active carbon catalyst clusters. The Journal of Physical Chemistry C, 117(12), 6225-6234. doi:10.1021/jp312548g.

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 Creators:
Khavryuchenko, Oleksiy1, 2, Author           
Frank, Benjamin1, Author           
Trunschke, Annette1, Author           
Hermann, Klaus1, Author           
Schlögl, Robert1, Author           
Affiliations:
1Inorganic Chemistry, Fritz Haber Institute, Max Planck Society, ou_24023              
2Chemical Department, Kyiv National Taras Shevchenko University, 64 Volodymyrska str., UA-01601, Kyiv, Ukraine, ou_persistent22              

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Free keywords: Density-functional theory (DFT); Radical reactions; C–H bond activation; Styrene production; Carbocatalysis
 Abstract: Graphene-like carbon clusters with oxygen-saturated zigzag and armchair edges were used as models for density-functional theory investigations of the oxidative dehydrogenation (ODH) of hydrocarbon molecules over carbon catalysts. The product of the first elementary step of the reaction, which is either a hydrocarbon radical or a surface ether, is found to be strictly dependent on the spin multiplicity of the catalyst, although energies of the initial state are spin-degenerate. The barriers of the first step of the ODH of light hydrocarbons (methane, ethane, and propane) over zigzag-edge carbon clusters are higher (59–104 kJ/mol) than those for ethylbenzene (18–58 kJ/mol), and the barrier of the second H abstraction is generally rate-limiting (82–106 kJ/mol). The armchair edge is passive toward reaction with hydrocarbons, but it reacts almost without a barrier with hydrocarbon radicals. The barrier of reoxidation by O2 was found to decrease from 161 to 69 kJ/mol with an increasing level of saturation with H atoms.

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Language(s): eng - English
 Dates: 2012-12-202013-02-282013-03-012013-03-01
 Publication Status: Published in print
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/jp312548g
 Degree: -

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Title: The Journal of Physical Chemistry C
  Other : J. Phys. Chem. C
Source Genre: Journal
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Publ. Info: Washington DC : American Chemical Society
Pages: - Volume / Issue: 117 (12) Sequence Number: - Start / End Page: 6225 - 6234 Identifier: ISSN: 1932-7447
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766