4.7 Article

The influences of selenium species on mercury removal over pyrite surface: A density functional theory study

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Summary: This study systematically investigated the immobilization mechanisms of elemental mercury on marcasite-type metal selenides based on density functional theory, finding that the adsorptions of Hg-0 at metal sites are mainly influenced by the 4p orbitals of metal atoms, while interactions at Se sites are affected by both the 5s and 4p orbitals of Se atoms. The influences of metal-terminated sites on Hg-0 adsorptions at Se sites are relatively limited.

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