School of Metallurgy and Environment, Central South University, Changsha 410083, China; Chinese National Engineering Research Center for Control & Treatment of Heavy Metal Pollution, Changsha 410083, China.
School of Metallurgy and Environment, Central South University, Changsha 410083, China.
J Environ Sci (China). 2022 Sep;119:44-49. doi: 10.1016/j.jes.2021.11.011. Epub 2022 Feb 23.
The presence of SO display significant effect on the mercury (Hg) adsorption ability of carbon-based sorbent. Yet the adsorption and oxidation of SO on carbon with oxygen group, as well as the roles of different sulfur oxide groups in Hg adsorption have heretofore been unclear. The formation of sulfur oxide groups by SO and their effects on Hg adsorption on carbon was detailed examined by the density functional theory. The results show that SO can be oxidized into SO by oxygen group on carbon surface. Both C-SO and C-SO can improve Hg adsorption on carbon site, while the promotive effect of C-SO is stronger than C-SO. Electron density difference analyses reveal that sulfur oxide groups enhance the charge transfer ability of surface unsaturated carbon atom, thereby improving Hg adsorption. The experimental results confirm that surface active groups formed by SO adsorption is more active for Hg adsorption than the groups generated by SO.
SO 的存在对碳基吸附剂的汞（Hg）吸附能力有显著影响。然而，含氧基团的碳对 SO 的吸附和氧化，以及不同的硫氧化物基团在 Hg 吸附中的作用迄今尚不清楚。通过密度泛函理论详细研究了 SO 形成硫氧化物基团及其对碳上 Hg 吸附的影响。结果表明，SO 可以被碳表面的含氧基团氧化成 SO。C-SO 和 C-SO 都可以提高碳位上的 Hg 吸附，而 C-SO 的促进作用更强。电子密度差分析表明，硫氧化物基团增强了表面不饱和碳原子的电荷转移能力，从而提高了 Hg 的吸附。实验结果证实，SO 吸附形成的表面活性基团比 SO 生成的基团更有利于 Hg 吸附。
