First-principles simulations of the electrode|electrolyte interface

J. W. Halley, A. Mazzolo, Y. Zhou, D. Price

Research output: Contribution to journalArticlepeer-review

44 Scopus citations


We review a direct dynamics method for the simulation of metal|water interfaces. The occupancy of on-top binding sites for water in this model as applied to a (100) surface of 'copper' is very sensitive to potential. We suggest that this may account for some previously unexplained features of X-ray data on water structure and noble metal|water interfaces. We discuss the problem of statistical fluctuations on the occupancy of such tightly bound water molecules in such simulations. Though the problem is not too serious for charged interfaces, the problem of accounting for fluctuations at zero charge can be quite formidable, as we illustrate for the (100) surface of copper.

Original languageEnglish (US)
Pages (from-to)273-280
Number of pages8
JournalJournal of Electroanalytical Chemistry
Issue number2
StatePublished - Jun 1 1998

Bibliographical note

Funding Information:
This work was supported in part by the National Science Foundation, grant number DMR-9522286 by the Department of Energy grant # DE-FG02-91-ER45455 and by the University of Minnesota Supercomputing Institute.


  • Electrode|electrolyte interface
  • First-principles simulation
  • Occupancy
  • Statistical fluctuations

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