Density Functional Theory Analysis of the Reaction Pathway for Methane Oxidation to Acetic Acid Catalyzed by Pd in Sulfuric Acid.

Density functional theory has been used to investigate the thermodynamics and activation barriers associated with the direct oxidation of methane to acetic acid catalyzed by Pd cation in concentrated sulfuric acid. Pd cations in such solutions are ligated by two bisulfate anions and by one or two mo...

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Bibliographic Details

Published in:	Journal of the American Chemical Society Vol. 128; no. 14; pp. 4650 - 4658
Main Authors:	Chempath, Shaji, Bell, Alexis T.
Format:	Article
Published:	American Chemical Society 4/12/2006
Subjects:	Density functionals Thermodynamics Oxidation Methane Acetic acid Sulfuric acid Palladium
Online Access:	View this record in EBSCOhost