Abstract
Nano-ZnS particles are newly developed alternatives to activated carbons for Hg0 removal from flue gas. We investigated the Hg0 oxidation mechanisms in the presence of chlorine (Cl2) on the (110) surface of ZnS by first-principles calculations. The results show that the Cl2 molecule can dissociate into two Cl ions on the ZnS(110) surface, forming chlorinated ZnS surfaces. Compared to the clean ZnS surface, the chlorinated ZnS surface with dissociated Cl ions exhibit enhanced binding affinity over Hg0 with promoted Hg0 oxidation efficiency (Hg0 → HgCl2). The active Cl ions on ZnS surface can directly interact with Hg0 to form HgCl2, following the typical Eley–Rideal mechanism rather than the Langmuir–Hinshelwood mechanism.
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