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