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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.