Toward predicting the mercury removal by chlorine on the ZnO surface
The density functional theory with the generalized gradient approximation has been used to determine the binding mechanism of Cl2,HCl and Hg species on the ZnO(10-10)surface,and the Hg0 oxidation mechanism by Cl2(or HCl)on the ZnO surface.Cl2 and HCl are dissociatively adsorbed on the surface,and Cl atom bonds to two adjacent Zn atoms.Binding energy of Hg0 is showing a physisorption mechanism,while HgCl2 is strongly adsorbed on the surface in the molecularly mode,which indicates that the oxidation of Hg0 is necessary for its removal from flue gas.HgCl is not an indispensable intermediate during the Hg0 oxidation to form HgCl2.Three Hg0 oxidation mechanisms have been investigated,and the HgCl2 is easy to be formed via both the Eley–Rideal and LangmuirHinshelwood mechanisms,while MarsMaessen mechanism is unfavorable since high activation energy is needed for Hg0 reacting with the lattice oxygen of ZnO.The adsorbed H atoms by HCl dissociation inhibit the formation of HgCl2,and Cl2 is the primary species being responsible for the Hg0 oxidation on the ZnO surface.
Hg0 removal Coal Flue gas Oxidation mechanism Density functional theory
Lixia Ling Senpeng Zhao Peide Han Baojun Wang Riguang Zhang Maohong Fan
Research Institute of Special Chemicals,Taiyuan University of Technology,Taiyuan 030024,Shanxi,PR Ch Research Institute of Special Chemicals,Taiyuan University of Technology,Taiyuan 030024,Shanxi,PR Ch College of Materials Science and Engineering,Taiyuan University of Technology,Taiyuan 030024,Shanxi, Key Laboratory of Coal Science and Technology,Taiyuan University of Technology,Ministry of Education Department of Chemical and Petroleum Engineering,University of Wyoming,Laramie,WY 82071,USA
国内会议
大连
英文
1038-1045
2016-09-24（万方平台首次上网日期，不代表论文的发表时间）