生物焦负载金属离子对燃煤烟气中汞吸附的量子化学研究

Quantum Chemistry Study on the Adsorption of Mercury in Coal-fired Flue Gas by Metal lon-loaded Biochar

建立了负载金属离子的生物焦(WB)饱和簇模型,并采用量子化学密度泛函理论对单质汞(Hg0)在改性WB表面的吸附过程进行了研究。结果表明:金属离子可以稳定存在于WB表面;Hg0吸附在改性WB表面时,与WB表面发生化学吸附,且金属离子提升了WB对Hg0的吸附能力。

A saturated cluster model was established for the washing biochar (WB) loaded with metal ions, based on which, the adsorption process of Hg0 on the surface of modified WB was studied using density functional theory. Results show that metal ions could be stably loaded on the surface of WB;the adsorption of Hg0 on the surface of modified WB is found to be the chemical kind according to the results of adsorption energy and Mulliken charge, and the metal ions could improve the adsorption capacity of WB for elemental mercury.