Coskuner, O.
, Jarvis, E.
and Allison, T.
(2008),
Water Dissociation in the Presence of Metal Ions, Science
(Accessed April 30, 2025)
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.
Water Dissociation in the Presence of Metal Ions
Published
Author(s)
, ,
Abstract
Hydrated metal ions are important in a variety of biological and environmental systems, yet a comprehensive picture of the dynamic local environment associated with these ions remains elusive. We report ab initio molecular dynamics of water around Al3+, Cr3+, and Fe3+. Our results indicate starkly different behavior with facile water dissociation occurring near Cr3+ and Fe3+ but not Al3+. Dissociation occurs while proton transfer through a network of hydrogen bonds as originally proposed by Grotthuss in 1806. We note the existence of the hydrated proton as both a H5O2+ complex proposed by Zundel and a H9O4+ complex proposed by Eigen.Citation
Science
Pub Type
Journals
Keywords
Car-Parrinello molecular dynamics, Eigen mechanism, Grotthuss, metal ions, transition path sampling, water dissociation, Zundel
Citation
Issues
If you have any questions about this publication or are having problems accessing it, please contact reflib@nist.gov.
Created October 16, 2008