Hits:

Date of Publication:2016-01-01

Journal:物理化学学报

Volume:32

Issue:7

Page Number:1666-1673

ISSN No.:1000-6818

Abstract: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.

Note:新增回溯数据