硫化氢对碳基吸附汞的影响机理研究  

Effects of Hydrogen Sulfide on Mercury Binding on Carbonaceous Surface

作　　者：沈锋华[1] 刘晶[1] 屈文麒[1] 郑楚光[1] 

机构地区：[1]华中科技大学煤燃烧国家重点实验室,武汉430074

出　　处：《燃烧科学与技术》2014年第5期440-444,共5页Journal of Combustion Science and Technology

基　　金：国家自然科学基金资助项目(51376072);国家重点基础研究发展规划(973计划)资助项目(2010CB227003)

摘　　要：应用密度泛函理论B3PW91方法,计算了H2S在碳基固体表面的吸附结构和吸附能,并研究了单质汞在含硫碳基表面的吸附和HgS在碳基表面的吸附.研究结果表明,H2S倾向于解离吸附在碳基表面,属于较强的化学吸附.解离吸附形成的AC—S和AC—SH不直接与单质汞反应,但碳基表面S的存在会增加邻近吸附位的吸附活性,从而增强了碳基对汞的吸附能力,使其更倾向于化学吸附.HgS在碳基表面的吸附形式有解离吸附和非解离吸附,其中平行位解离吸附是主要的吸附形式.Density functional theory was employed to calculate the structures and energies of H2 S adsorption on carbonaceous surface at B3PW91 level of theory. Also the adsorption of mercury on surface with sulfur,and the adsorption of HgS were investigated at the same level of theory. The results indicate that H2 S is likely to adsorb dissociatively and is mainly chemisorption. The AC—S and AC—SH formed by H2 S adsorption are not likely to react with mercury directly. The presence of Sulfur on carbonaceous surface can enhance the mercury adsorption by improving the activity of surface carbon sites,making it tend to chemisorption. The HgS can adsorb dissociatively or nondissociatively,and the dissociative adsorption with bond axis parallel to the edge line of carbon is the dominant process.

关 键 词：汞 碳基吸附剂 硫化氢 吸附 密度泛函理论 

分 类 号：TQ546.5[化学工程—煤化学工程]