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Acta Physico-Chimica Sinica  2011, Vol. 27 Issue (03): 553-558    DOI: 10.3866/PKU.WHXB20110319
THEORETICAL AND COMPUTATIONAL CHEMISTRY     
Stepped Behavior of Carbon Dioxide Adsorption in Metal-Organic Frameworks
AN Xiao-Hui, LIU Da-Huan, ZHONG Chong-Li
Laboratory of Computational Chemistry, School of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, P. R. China
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Abstract  

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.



Key wordsAdsorption      Carbon dioxide      Metal-organic frameworks      Stepped behavior     
Received: 15 September 2010      Published: 15 February 2011
MSC2000:  O641  
  O647  
Fund:  

The project was supported by the National Outstanding Young Scientists Foundation of China (20725622) and National Natural Science Foundation of China ( 20876006, 20821004, 20906002).

Corresponding Authors: LIU Da-Huan     E-mail: liudh@mail.buct.edu.cn
Cite this article:

AN Xiao-Hui, LIU Da-Huan, ZHONG Chong-Li. Stepped Behavior of Carbon Dioxide Adsorption in Metal-Organic Frameworks. Acta Physico-Chimica Sinica, 2011, 27(03): 553-558.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20110319     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2011/V27/I03/553

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