中文摘要：

本文应用量子化学密度泛函理论B3PW91方法，研究了NO对飞灰中未燃尽炭吸附汞的影响机理。建立了含有NO的未燃尽炭固体表面簇模型，计算得到了单质汞在含有NO的未燃尽炭表面的不同吸附位、吸附构型和吸附能。不同吸附方式中，NO平行吸附在未燃尽炭表面时最稳定。NO对单质汞在飞灰未燃尽炭表面的吸附的影响机理比较复杂，与烟气中NO的含量有关。研究结果表明量子化学的理论计算是揭示汞等痕量元素的吸附机理的一种有效方法。

英文摘要：

The effect of nitric oxide on mercury adsorption on unburned carbon surface was investigated by the density functional theory B3PW91 of quantum chemistry. Different possible adsorption sites and models were considered, and the adsorption energies were calculated. It was found that NO adsorption with its bond axis parallel to the edge line of unburned carbon is the most stable adsorbed species. The results show that the effect of NO on Hg adsorption on unburned carbon surface is complicated and it depends on the concentration of NO in flue gas. The conclusion indicates that the quantum chemistry method provides an effective method to understand the adsorption mechanism of mercury.