Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (03): 553-558.doi: 10.3866/PKU.WHXB20110319

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Stepped Behavior of Carbon Dioxide Adsorption in Metal-Organic Frameworks

AN Xiao-Hui, LIU Da-Huan, ZHONG Chong-Li   

  1. Laboratory of Computational Chemistry, School of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, P. R. China
  • Received:2010-09-15 Revised:2010-11-22 Published:2011-03-03
  • Contact: LIU Da-Huan E-mail:liudh@mail.buct.edu.cn
  • Supported by:

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

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 words: Adsorption, Carbon dioxide, Metal-organic frameworks, Stepped behavior

MSC2000: 

  • O641