Citation: AN Xiao-Hui, LIU Da-Huan, ZHONG Chong-Li. Stepped Behavior of Carbon Dioxide Adsorption in Metal-Organic Frameworks[J]. Acta Physico-Chimica Sinica, ;2011, 27(03): 553-558. doi: 10.3866/PKU.WHXB20110319 shu

Stepped Behavior of Carbon Dioxide Adsorption in Metal-Organic Frameworks

1.
Laboratory of Computational Chemistry, School of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, P. R. China

Received Date: 15 September 2010
Available Online: 15 February 2011
Fund Project: 国家杰出青年科学基金(20725622) (20725622)国家自然科学基金(20876006, 20821004, 20906002)资助项目 (20876006, 20821004, 20906002)

Grand canonical Monte Carlo (GCMC) simulations were performed to study the stepped behaviors of carbon dioxide adsorption in the following five isoreticular metal-organic frameworks (IRMOFs): IRMOF-1, -8, -10, -14, -16. The simulation results show that the stepped phenomenon occurs easily when the temperature is low and the pore size is large for these IRMOFs. The critical pressure and temperature where the stepped behavior occurs show a linear relationship with the pore size. The results also further indicate that the electrostatic interaction between CO₂ and CO₂ molecules plays a dominant role on the stepped behavior. All these findings may provide useful information for the design and modification of MOFs for the adsorption and separation of carbon dioxide in gas mixtures.
- Adsorption,
- Carbon dioxide,
- Metal-organic frameworks,
- Stepped behavior
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沈阳化工大学材料科学与工程学院沈阳 110142