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构建四碳环单层石墨结构作为活性炭纤维(ACF)模型,应用密度泛函理论B3LYP方法,在lanl2dz基组水平上研究了烟气成分NO和HCl对ACF表面吸附汞的微观机理.结果表明:吸附NO和HCl后,ACF表面形成稳定的新构型ACF—NO和ACF—Cl;NO和HCl在ACF表面的吸附属于较强化学吸附,吸附能分别为119.48kJ/mol和348.68kJ/mol;NO和HCl被ACF表面的活性区域直接吸附,形成稳定性较强的化学键,并均匀分布在ACF表面,从而使ACF表面活性区域增加,促进了ACF表面对单质汞的吸附.
The four-carbon monolayer graphite structure was used as the model of activated carbon fiber (ACF). The density functional theory B3LYP method was used to study the microscopic mechanism of the adsorption of mercury and mercury on the surface of ACF by flue gas components NO and HCl at the lanl2dz basis set. The adsorption of NO and HCl on the surface of ACF formed stable novel ACF-NO and ACF-Cl. The adsorption of NO and HCl on the surface of ACF was strongly chemisorption with the adsorption energies of 119.48kJ / mol and 348.68kJ / mol, respectively. NO and HCl were directly adsorbed on the active region of ACF surface to form stable chemical bonds and uniformly distributed on the ACF surface, thus increasing the surface active area of ACF and promoting the adsorption of elemental mercury on the ACF surface.