Theoretical study of reactions at the electrode-electrolyte interface. Progress report, August 1, 1991--January 31, 1993

Technical Report · Mon Feb 01 04:00:00 EST 1993

DOI:https://doi.org/10.2172/10116464· OSTI ID:10116464

Halley, J W

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: USDOE, Washington, DC (United States)
• DOE Contract Number: FG02-91ER45455
• OSTI ID: 10116464
• Report Number(s): DOE/ER/45455--1; ON: DE93006899
• Country of Publication: United States
• Language: English

Related Subjects

22 GENERAL STUDIES OF NUCLEAR REACTORS
220200
36 MATERIALS SCIENCE
360105
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400400
COMPONENTS AND ACCESSORIES
COPPER IONS
CORROSION AND EROSION
ELECTROCHEMISTRY
ELECTRODES
ELECTROLYTES
ELECTRON TRANSFER
INTERFACES
IRON IONS
JAHN-TELLER EFFECT
OXIDES
PROGRESS REPORT
STRESS CORROSION
WATER