Outer-Sphere Electron Transfer Kinetics of Metal Ion Oxidation by Molecular Oxygen
EMSL Project ID
3311
Abstract
Density functional theory molecular orbital calculations and Marcus theory will be combined to assess the rates and physicochemical factors controlling the outer-sphere oxidation of divalent V, Cr, Mn, Fe, and Co aquo and hydroxo ions by O2 in homogeneous aqueous solution. Key quantities to be computed for the elementary oxidation steps include the inner-sphere component of the reorganization energy, the thermodynamic driving force, and electrostatic work terms describing the interactions occurring, in this case, between the net charges on the product species. We hypothesize that these factors and their interplay have a large influence on the rate of the oxidation cross-reaction.
Project Details
Project type
Exploratory Research
Start Date
2003-01-16
End Date
2004-01-29
Status
Closed
Released Data Link
Team
Principal Investigator