(442f) Elucidating the Effect of Photons and Aerosols on the Physical and Chemical Transformations of Atmospheric Mercury
In this presentation, we show that quantum chemical calculations can be used to understand the physical and chemical transformations of atmospheric mercury. First, we present a computational model to predict the partitioning coefficient for Hg(II) species in the presence of various aerosol surfaces . Second, we show a framework to elucidate the combined role of photons and iron-oxide aerosols in the reduction of Hg(II) species to Hg(0), as this mechanism remains unclear in the literature . We develop the reaction energy surface for the reduction of HgCl2 to Hg(0) to determine potential roles of photons in the chemistry. Through both models, we show how quantum chemical computations can further understandings of atmospheric processes, as well as provide models that can be extended to other pollutants and aerosols.
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