| Author(s): |
Orkid Coskuner; Emily Jarvis; Thomas C. Allison; |
| Title: |
Water Dissociation in the Presence of Metal Ions |
| Published: |
Date Unknown |
| 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 |
| Keywords: |
Car-Parrinello molecular dynamics;Eigen mechanism;Grotthuss;metal ions;transition path sampling;water dissociation;Zundel |
| Research Areas: |
|
