Journal
PETROLEUM CHEMISTRY
Volume 55, Issue 2, Pages 146-153Publisher
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S0965544115020097
Keywords
ethane; ethylene; oxidative dehydrogenation; thermodynamics; quantum-chemical calculations
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Funding
- Ministry of Education and Science of Russian Federation [14.607.21.0054, RFMEFI60714X0054]
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The equilibrium product composition for the reaction of ethane dehydrogenation to ethylene with various quantities of oxygen fed to the reaction medium has been calculated using methods of chemical thermodynamics. Quantum-chemical calculation of the energy of interaction of ethane with molybdenum dioxide, used as an example, has shown that the absolute energy minimum in the energy profile of the potential energy surface along the ethane dehydrogenation reaction coordinate corresponds to the complex MoO(2)a <-H(2)a <-C2H4.
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