Ab initio calculation of electron transfer rates in a model of the metal-electrolyte interface

J. W. Halley, S. Pratt, B. Johnson

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Abstract

We present calculations of the rate of electron transfer from a semi-infinite-jellium metal to a proton imbedded in a polanzable insulating medium. The model is interpreted to give values of (the slope of the voltage-log current characteristic of a metal-electrolyte interface. We use a form of the local density approximation to the Kohn-Sham local density variational technique, so that the model contains the quantum properties of the interacting electron gas.

Original languageEnglish (US)
Pages (from-to)355-363
Number of pages9
JournalJournal of Electroanalytical Chemistry
Volume150
Issue number1-2
DOIs
StatePublished - Jul 25 1983

Bibliographical note

Funding Information:
We are very grateful to E. Zaremba for permission to use his program. We have also benefited from many discussions with D. Dahl, L. Sanders, H. Shore and J. Rose. One of us (J.W.H.) is grateful to L. Sander and the University of Michigan Physics Department for their hospitality on two visits to Ann Arbor where this work was begun. This research was supported by the University of Minnesota Corrosion Center under DOE grant No. DOE-AC02-79ER10 45 A003.

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