Theoretical study of reactions at the electrode-electrolyte interface
Electron transfer rates are predicted by numerical methods, in a collaboration with Argonne National Laboratory . Emphasis is on electron transfer involving ions known to be important in enhancing stress corrosion cracking in light water reactors and on electron transfer at oxide surfaces. We have produced a new theory for description of the Jahn Teller effect in the solvation shell of the cuprous ion in aqueous solution, have implemented it in a molecular dynamics simulation and compared the results with experimental neutron scattering measurements on solutions containing the cuprous ion. A large amount of numerical data has been collected on the transition state of the ferrous ferric electron transfer reaction at an electrode. Work was completed on a polarizable and dissociable model of water for use in the electron transfer studies. New calculations of the conductivity in models of oxides have shown the existence of impurity conduction bands in such models for the first time.
- Research Organization:
- Minnesota Univ., Minneapolis, MN (United States). School of Physics and Astronomy
- Sponsoring Organization:
- DOE; USDOE, Washington, DC (United States)
- DOE Contract Number:
- FG02-91ER45455
- OSTI ID:
- 6900291
- Report Number(s):
- DOE/ER/45455-1; ON: DE93006899
- Country of Publication:
- United States
- Language:
- English
Similar Records
Theoretical study of reactions at the electrode-electrolyte interface. Progress report, August 1, 1991--January 31, 1993
Theoretical study of reactions at the electrode-electrolyte interface. Progress report, February 1, 1993--March 31, 1994
Theory and experiment on the cuprous-cupric electron transfer rate at a copper electrode.
Technical Report
·
Sun Jan 31 23:00:00 EST 1993
·
OSTI ID:10116464
Theoretical study of reactions at the electrode-electrolyte interface. Progress report, February 1, 1993--March 31, 1994
Technical Report
·
Thu Mar 31 23:00:00 EST 1994
·
OSTI ID:10140980
Theory and experiment on the cuprous-cupric electron transfer rate at a copper electrode.
Journal Article
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Wed Mar 31 23:00:00 EST 1999
· J. Chem. Phys.
·
OSTI ID:942422
Related Subjects
22 GENERAL STUDIES OF NUCLEAR REACTORS
220200 -- Nuclear Reactor Technology-- Components & Accessories
36 MATERIALS SCIENCE
360105 -- Metals & Alloys-- Corrosion & Erosion
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400400* -- Electrochemistry
CHALCOGENIDES
CHARGED PARTICLES
CHEMICAL REACTIONS
CHEMISTRY
COPPER IONS
CORROSION
DOCUMENT TYPES
ELECTROCHEMISTRY
ELECTRODES
ELECTROLYTES
ELECTRON TRANSFER
HYDROGEN COMPOUNDS
INTERFACES
IONS
IRON IONS
JAHN-TELLER EFFECT
OXIDES
OXYGEN COMPOUNDS
PROGRESS REPORT
STRESS CORROSION
WATER
220200 -- Nuclear Reactor Technology-- Components & Accessories
36 MATERIALS SCIENCE
360105 -- Metals & Alloys-- Corrosion & Erosion
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400400* -- Electrochemistry
CHALCOGENIDES
CHARGED PARTICLES
CHEMICAL REACTIONS
CHEMISTRY
COPPER IONS
CORROSION
DOCUMENT TYPES
ELECTROCHEMISTRY
ELECTRODES
ELECTROLYTES
ELECTRON TRANSFER
HYDROGEN COMPOUNDS
INTERFACES
IONS
IRON IONS
JAHN-TELLER EFFECT
OXIDES
OXYGEN COMPOUNDS
PROGRESS REPORT
STRESS CORROSION
WATER