Citation: WANG Juan, LI Shi-Kun, ZHAO Zhen-Chao, ZHOU Dan-Hong, LU An-Hui, ZHANG Wei-Ping. Density Functional Theory Study of CO₂ Adsorption in Amine-Functionalized Carbonaceous Materials[J]. Acta Physico-Chimica Sinica, ;2016, 32(7): 1666-1673. doi: 10.3866/PKU.WHXB201604012 shu

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

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 Date: 27 January 2016
Revised Date: 1 April 2016

Fund Project: The project was supported by the National Natural Science Foundation of China (21373035) and 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.
- Cabonaceous material,
- CO₂ capture,
- Amine-functionalization,
- Sustainable chemistry,
- DFT calculation
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沈阳化工大学材料科学与工程学院沈阳 110142

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