DFT and Experimental Studies on the Mechanism of Mercury Adsorption on O(2)-/NO-Codoped Porous Carbon

[Image: see text] The utilization of O(2) and NO in flue gas to activate the raw porous carbon with auxiliary plasma contributes to an effective mercury (Hg)-removal strategy. The lack of in-depth knowledge on the Hg adsorption mechanism over the O(2)-/NO-codoped porous carbon severely limits the development of a more effective Hg removal method and the potential application. Therefore, the generation processes of functional groups on the surface during plasma treatment were investigated and the detailed roles of different groups in Hg adsorption were clarified. The theoretical results suggest that the formation of functional groups is highly exothermic and they preferentially form on a carbon surface, and then affect Hg adsorption. The active groups affect Hg adsorption in a different manner, which depends on their nature. All of these active groups can improve Hg adsorption by enhancing the interaction of Hg with a surface carbon atom. Particularly, the preadsorbed NO(2) and O(3) groups can react directly with Hg by forming HgO. The experimental results confirm that the active groups cocontribute to the high Hg removal efficiency of O(2)-/NO-codoped porous carbon. In addition, the mercury temperature-programmed desorption results suggest that there are two forms of mercury present on O(2)-/NO-codoped porous carbon, including a carbon-bonded Hg atom and HgO.