Acta Phys. -Chim. Sin. ›› 2016, Vol. 32 ›› Issue (7): 1666-1673.doi: 10.3866/PKU.WHXB201604012

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Density Functional Theory Study of CO2 Adsorption in Amine-Functionalized Carbonaceous Materials

Juan WANG1,Zhen-Chao ZHAO1,Dan-Hong ZHOU2,An-Hui LU1,Wei-Ping ZHANG1,*()   

  1. 1 State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian 116024, Liaoning Province, P. R. China
    2 Institute of Chemistry for Functionalized Materials, Liaoning Normal University, Dalian 116029, Liaoning Province, P. R. China
  • Received:2016-01-27 Published:2016-07-08
  • Contact: Wei-Ping ZHANG
  • Supported by:
    the National Natural Science Foundation of China(21373035);Fundamental Research Funds for the Central Universities in China(DUT13YQ107)


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 pyrroletype 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.

Key words: Cabonaceous material, CO2 capture, Amine-functionalization, Sustainable chemistry, DFT calculation


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