Density functional theory calculations of the oxidative dehydrogenation of propane on the (010) surface of V2O5

Article Abstract:

Study done on the oxidative dehydrogenation (ODH) of propane on the (010) surface of V2O5 by using density functional theory and the calculations of oxygen nucleophilicity are reported. The results reveal that the combination of density functional theory and hardness/softness arguments can be used to gain insights into energetics and reaction pathways of elementary processes occurring during the oxidative dehydrogenation of propane.

Methods, Hydrogenation

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Density functional theory study of proton mobility in zeolites: Proton migration and hydrogen exchange in ZSM-5

Article Abstract:

Density functional theory was used to identify the reaction pathways for proton migration in a model that represents the zeolite ZSM-5. Through the systematic application of density functional theory and the constrained cluster method to a series of hydrogen exchange reactions, a qualitative relationship was obtained between the activation energy for exchange and chemical properties of the gas-phase species.

All Other Basic Inorganic Chemical Manufacturing, Industrial Gas Manufacturing, Industrial gases, Hydrogen, Industrial inorganic chemicals, not elsewhere classified, Zeolites, Protons, Properties, Atomic properties

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Quantum chemical study of mechanisms for oxidative dehydrogenation of propane on vanadium oxide

Article Abstract:

A hybrid density functional study of mechanisms was conducted for oxidatative dehydrogenation of propane on the (010) surface of V(sub 2)O(sub 5). The potential energy surface is found to have large barriers, which are lowered somewhat when the possibility of a triplet state is considered and the triplet state is stabilized by breaking of surface bonds by adsorbates and transfer of charge to the surface.

Analysis, Oxides, Dehydrogenation, Vanadium compounds

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