Density functional theory (DFT) methods were performed to investigate the reaction routes for catalytic removal of Hg2+ in Hg contaminated agricultural water by ionic liquids [Bmim]+Cu2Cl3-. This study can improve the cyclic utilization for agricultural waste water. The thermodynamic stability analysis for the suggested routes of Hg2+ to Hg0 was evaluated. The decrease of reaction energy barriers indicates that [Bmim]+Cu2Cl3- is conducive to the reduction of mercury from Hg2+ to Hg0. The electronic transfer effect of ionic liquids is the key process for the reduction of Hg2+. Furthermore, ionic liquid has an inhibition effect for the oxidation of Hg0. It can decrease the second pollution of Hg for agricultural water and enhance the removal efficiency of Hg2+. Meanwhile, the ionic liquids have a good stability in the catalytic removal of Hg.

Catalytic removal of Hg2+ in Hg contaminated agricultural water by ionic liquids: A density functional theory study

255th National Meeting (2018)

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