Mechanism of heterogeneous reaction between gaseous elemental mercury and H2O2 on Fe3O4 (1 1 0) surface

Changsong Zhou,Hongmin Yang,Jiamin Chen,Dongxu Qi,Jiaxing Sun,Lin Mao,Zijian Song,Lushi Sun

Computational and Theoretical Chemistry（2018）

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摘要

•Hg0 adsorption and oxidation mechanisms on H2O2/Fe3O4 (1 1 0) surface were studied.•Electron transfer occurred from Hg0 to OH radical decomposed from H2O2.•The binding of Hg and OH is exothermic on H2O2/Fe3O4 (1 1 0) surface.•Hg0 possible oxidation intermediates during the processes were discussed.•The major reaction pathway of Hg oxidation mainly follows three steps.

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关键词

Mechanism,Elemental mercury,Fe3O4,Density functional theory,H2O2

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