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

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons59349

Khavryuchenko,  Oleksiy
Inorganic Chemistry, Fritz Haber Institute, Max Planck Society;
Chemical Department, Kyiv National Taras Shevchenko University;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons21519

Frank,  Benjamin
Inorganic Chemistry, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons22181

Trunschke,  Annette
Inorganic Chemistry, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons21623

Hermann,  Klaus
Inorganic Chemistry, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons22071

Schlögl,  Robert
Inorganic Chemistry, Fritz Haber Institute, Max Planck Society;

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Zitation

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.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-000E-EE15-C
Zusammenfassung
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.