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发表时间：2016-01-01

发表刊物：物理化学学报

卷号：32

期号：7

页面范围：1666-1673

ISSN号：1000-6818

摘要：Density functional theory with dispersion correction (DFT-D3) was used to investigate the effects of N-doping on the adsorption of CO2 in carbonaceous materials. The CO2 adsorption energies and equilibrium geometry parameters were studied to compare the effects of various N-containing functional groups. The adsorption energies of single amide-and pyridine-type adsorbents were higher than those of aniline-and pyrrole-type adsorbents, as a result of strong electrostatic interactions and/or the formation of weak hydrogen bonds. For pyrrole-type adsorbents, the adsorption energy increased with increasing number of benzene rings, because dispersion became the dominant interaction. These findings indicate that amide-and pyrrole-type adsorbents are the most promising CO2 trappers. The calculation results are consistent with our previous experimental conclusions for N-doped carbonaceous materials and will be useful for screening carbon materials to achieve more efficient CO2 capture.

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