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本文利用色散作用校正的密度泛函理论研究了炭材料上含氮官能团对CO_2吸附的作用。通过计算比较了不同含氮官能团炭材料结构片段吸附二氧化碳后的结构参数和能量,由于较强的静电作用和形成弱氢键,含单个苯环的酰胺和吡啶类的吸附剂吸附二氧化碳的作用强于单个苯胺和吡咯类吸附剂。但当增加苯环数时,色散作用主导的吡咯型吸附剂的吸附能力显著增强。以上结果预示着酰胺和吡咯类将是大π体系中具有良好CO_2吸附性能的吸附剂。因而,色散作用在CO_2吸附过程中也占据着重要地位。计算得到的结果与我们之前的实验结果一致,并且将有利于筛选更有效的二氧化碳吸附剂。
In this paper, the effect of nitrogen-containing functional groups on the adsorption of CO_2 on carbon materials has been investigated by using the dispersion-corrected density functional theory. By comparing the structural parameters and energies after carbon dioxide adsorption on different nitrogen-containing functional groups, the strong adsorption of carbon dioxide due to the strong electrostatic interaction and the formation of weak hydrogen bonds, the adsorption of carbon monoxide by a single benzene ring amide and pyridine adsorbents In a single aniline and pyrrole adsorbents. However, when the number of benzene rings is increased, the adsorption capacity of the pyrrole-type adsorbent dominated by dispersion is significantly enhanced. The above results indicate that the amides and pyrroles will be adsorbents with good CO 2 adsorption capacity in large π system. Therefore, the role of dispersion in the CO 2 adsorption process also occupies an important position. The calculated results are in line with our previous experimental results and will facilitate the screening of more efficient carbon dioxide adsorbents.