祝贺邓瑶婷论文“First Principles Study of Hg0 Immobilization on Defective Pyrite Surface”被Energy & Fuels（IF：4.654）接收发表！

Release time:2023-03-04

Description of Publication:The formation of defects over crystal surface could significantly improve the elemental mercury (Hg0) removal performance of pyrite (FeS2). Herein, the role of surface defects in Hg0 immobilization over FeS2(100) was investigated by adopting quantum chemistry. Langmuir-Hinshelwood mechanism is responsible for Hg0 oxidation over the defective FeS2(100) surface. Firstly, Hg0 and HCl were simultaneously adsorbed over defective surface, and the presence of defects could promote the Hg0 adsorption and HCl dissociation. Subsequently, adsorbed Hg0 would combine with adjacent active Cl* site. Eventually, HgCl could spontaneously react with another Cl* site to form HgCl2 molecule. Thus, the formation of HgCl intermediate was the rate-determining step for Hg0 oxidation over defective pyrite surface. This work reveals the role of defects in Hg0 immobilization over pyrite surface, which provides a scientific basis for the design and modification of natural mineral sulfide sorbents.

Translated or Not:no