Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (08): 1493-1497.doi: 10.3866/PKU.WHXB20080828

• Note • Previous Articles     Next Articles

Designed Metal-Organic Frameworks Based on MOF-5 and Their Methane Adsorption Calculation by Grand Canonical Monte
Carlo Method

ZENG Yu-Yao; ZHANG Bing-Jian   

  1. Department of Chemistry, Zhejiang University, Hangzhou 310027, P. R. China
  • Received:2008-02-26 Revised:2008-04-09 Published:2008-08-06
  • Contact: ZHANG Bing-Jian E-mail:zbj@mail.hz.zju.cn

Abstract: 10 metal-organic framework molecules (MOFs) were designed based on the idea that the corners of those MOFs are consistent with that of MOF-5 (the complex with 1,4-benzenedicarboxylate as linker and Zn4O cluster as corner) but their linkers were changed into derivatives of 1,4-benzenedicarboxylate (BDC). Then, methane adsorption of new MOFs was calculated by grand canonicalMonte Carlo (GCMC) method at 298Kand 1-10 MPa, and the adsorption amounts were correlated with different substituent groups. The results show that the isosteric heat of adsorption is the most important factor at 298 K and 3.5 MPa, and the adsorption amount is highest when the linker of MOFs is —NO2. At last, a designed MOF, which has 4 nitro groups on the BDC, was constructed and the corresponding methane adsorption amount was also calculated at the same conditions. The calculated amount of excess adsorption reaches 209 cm3·cm-3 and the calculated total adsorption attains 228 cm3·cm-3, which is 26% higher than the amount of DOE’s requirement for methane storage materials.

Key words: Methane, Metal-organic framework, Adsorption, GCMC

MSC2000: 

  • O641