Mercury Binding on Activated Carbon

Density functional theory has been employed for the modeling of activated carbon using a fused-benzene ring cluster approach. Oxygen functional groups have been investigated for their promotion of effective elemental mercury binding on activated carbon surface sites. Lactone and carbonyl functional groups yield the highest mercury binding energies. Further, the addition of halogen atoms have been considered to the modeled surface, and have been found to increase the activated carbon’s mercury adsorption capacity. The mercury binding energies increase with the addition of the following halogen atoms, F > Cl > Br > I, with the fluorine addition being the most promising halogen for increasing mercury adsorption.