Elemental mercury emitted by anthropogenic processes is oxidized in the atmosphere by halogens, ozone or nitro species under ultraviolet light. The oxidized mercury then deposits on the surface environment or reduces back to elemental mercury. The aqueous phase atmospheric photoreduction of oxidized mercury also can take place in the clouds. Thus, the oxidation, reduction and surface deposition control the overall mercury budget and distribution in the atmosphere. One possible process is the adsorption of oxidized mercury on the ice surface and subsequent diffusion into the water supply. Density Functional Theory (DFT) was applied to calculate binding energies and to determine if this process is favorable. These mercury-containing compounds can interact with ice sheets in different orientations, parallel or perpendicular to the surface. Presented in this work are the adsorption energies and some bonding distances of various mercury containing molecules. BrHgXO and BrHgOX (X = Cl, Br, and I) molecules have the highest adsorption to the ice sheet when oriented perpendicularly or parallel. Results showed that Molecules placed on larger supercells dissociated, which explain how mercury enters the water supply in the Arctic.

Adsorption of oxidized mercury on the ice surface: Computational investigation

ACS Spring Meeting 2021

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