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本文应用密度泛函理论B3LYP方法,分别研究了空白气氛、O2气氛、CO气氛对煤焦吸附NO的影响。建立了由6个苯环组成的煤焦模型,计算得到了在不同气氛、不同吸附位置的吸附能。在O2气氛下,吸附效果最好的方式依然为平行吸附,但吸附能绝对值较空白气氛减小,O2氛围抑制了煤焦对NO的吸附;在CO气氛下,吸附效果最好的方式为平行吸附且吸附能绝对值较空白气氛有所增加,CO氛围促进了煤焦对NO的吸附。
In this paper, density functional theory B3LYP method was used to study the effects of blank atmosphere, O2 atmosphere and CO atmosphere on the adsorption of NO on coal char. A coal char model consisting of 6 benzene rings was established, and the adsorption energies at different adsorption sites were calculated. In the O2 atmosphere, the best adsorption method is still parallel adsorption, but the absolute value of adsorption energy is less than the blank atmosphere, the O2 atmosphere inhibits the char adsorption of NO; the best adsorption mode in the CO atmosphere is The parallel adsorption and the absolute value of adsorption energy increased more than the blank atmosphere, and the CO atmosphere promoted the adsorption of NO on coal char.