The reactivity of all-metal aromatic complexes: A theoretical investigation on the methane activation reaction

Article Abstract:

The reactivity of all-metal aromatic complexes is explored by theoretical investigation of the methane activation reaction, which addresses two challenges of the reactivity of all-metal aromatic complexes and the activation of methane. The results have revealed that the reaction barriers with all-metal aromatic complexes are far lower than that without any catalysts and all-metal aromatic complexes are predicted to have potential to be used as catalysts for the first time.

Aromatic compounds, Dissociation, Dissociation reactions, Structure

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A new mechanism for methane production from methyl-coenzyme M reductase as derived from density functional calculations

Article Abstract:

A new density functional theory (DFT)-mechanism is described for methane production by using the full [F.sub.430] cofactor of methyl-coenzyme M reductase (MCR) along with a coordinated surrogate for glutamine as a model of the active site for conversion. The NPA charge on Ni for the reaction steps have shown that the oxidation state changes have occurred on the attached ligands.

Usage, Density functionals, Density functional theory, Coenzymes

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Hierarchical multiscale mechanism development for methane partial oxidation and reforming and for thermal decomposition of oxygenates on Rh

Article Abstract:

A thermodynamically consistent C(sub 1) microkinetic model is developed for methane partial oxidation and reforming and for oxygenate (methanol and formaldehyde) decomposition on Rh via a hierarchical multiscale methodology The microkinetic model is validated against high-pressure, spatially resolved catalytic partial oxidation (CPOX) experimental data.

Decomposition (Chemistry), Oxygenates, Oxygenates (Fuel additives)

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