Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 2, Issue 20, Pages 2650-2654Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz2011435
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- U.S. Department of Energy's (DOE) Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences
- DOE's Office of Biological and Environmental Research at PNNL
- U.S. Department of Energy, Basic Energy Sciences
- NSERC
- University of Washington
- Simon Fraser University
- Pacific Northwest National Laboratory
- Advanced Photon Source
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
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We show, through a combination of density function theory-based molecular dynamics simulations (DFT-MD) and experimental X-ray absorption fine structure spectroscopy (XAFS) studies, that the iodate ion (IO3-) contains a local region that is strongly hydrated as a cation. The local region adjoining the I atom is sufficiently electropositive that three hydrating waters are oriented with their O atoms directly interacting with the iodine atom at an I-O-H2O distance of 2.94 angstrom. This is the orientation of water hydrating a cation. Further, approximately 2-3 water molecules hydrate each O of IO3- through their H atoms in an orientation of the water that is expected for an anion at an I-O-H2O distance of 3.83 angstrom. We predict that this structure persists, although to a much lesser degree, for BrO3-,and ClO3-. This type of local microstructure profoundly affects the behavior of the anion at interfaces and how it interacts with other ionic species in solution.
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