Computational studies of the heterogeneous production of molecular chlorine by OH oxidation of chloride in sea salt
EMSL Project ID
24807a
Abstract
We propose to study, by means of electronic structure calculations, the heterogeneous and bulk mechanisms of the oxidation of Cl- to gaseous Cl2 occurring on the surface and in the interior of marine aerosols in the presence of OH radicals. The fundamental question that we seek to address in the proposed research effort is: what is the mechanism of the interfacial reaction (occurring in an asymmetric solvation environment), and whether it is different from the corresponding bulk reaction (occurring in a symmetric solvation environment).
Project Details
Project type
Large-Scale EMSL Research
Start Date
2007-05-22
End Date
2010-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Valiev M, R D'Auria, DJ Tobias, and BC Garrett. 2009. Interactions of Cl- and OH Radical in Aqueous Solution. Journal of Physical Chemistry A 113(31):8823-8825