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Water Dissociation in the Presence of Metal Ions



Orkid Coskuner, Emily Jarvis, Thomas C. Allison


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.


Car-Parrinello molecular dynamics, Eigen mechanism, Grotthuss, metal ions, transition path sampling, water dissociation, Zundel


Coskuner, O. , Jarvis, E. and Allison, T. (2008), Water Dissociation in the Presence of Metal Ions, Science (Accessed May 26, 2024)


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Created October 16, 2008