Theoretical insights into the structure and reactivity of the aqueous/metal interface

Christopher D. Taylor, Matthew Neurock

Research output: Contribution to journalArticlepeer-review

117 Scopus citations


A review describing recent developments in the theoretical description of molecular and atomic interactions occurring at the interface between an aqueous solution and a metal surface. The effect of solvent upon reaction kinetics and thermodynamics is the result of steric, as well as electrostatic participation. We describe theoretical developments in the description of isolated, film, cluster and condensed phase models of water molecules on metal surfaces, electron and ion transfer between adsorbed and solution particles and the metal surface, chemical transformations of water on metal surfaces, and theoretical investigations of catalytic and electrocatalytic processes at the metal/water interface.

Original languageEnglish (US)
Pages (from-to)49-65
Number of pages17
JournalCurrent Opinion in Solid State and Materials Science
Issue number1-2
StatePublished - Feb 2005

Bibliographical note

Funding Information:
We would like to thank R.G. Kelly, J.S. Filhol. S.A. Wasileski and M.J. Janik for their helpful discussions. In addition we thank the Army Research Office for financial support through the MURI grant (DAAD19-03-1-0169). A portion of the research described in this paper was performed in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory.


  • Ab initio quantum mechanics
  • Density functional theory
  • Electrocatalysis
  • Electrochemistry
  • Electron transfer
  • Interfaces
  • Ion transfer
  • Metal/water interactions
  • Methanol fuel cell
  • Molecular dynamics simulations
  • Oxygen reduction


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