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Acta Physico-Chimica Sinica  2008, Vol. 24 Issue (08): 1493-1497    DOI: 10.3866/PKU.WHXB20080828
Note     
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
Department of Chemistry, Zhejiang University, Hangzhou 310027, P. R. China
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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 wordsMethane      Metal-organic framework      Adsorption      GCMC     
Received: 26 February 2008      Published: 28 May 2008
MSC2000:  O641  
Corresponding Authors: ZHANG Bing-Jian     E-mail: zbj@mail.hz.zju.cn
Cite this article:

ZENG Yu-Yao; ZHANG Bing-Jian. Designed Metal-Organic Frameworks Based on MOF-5 and Their Methane Adsorption Calculation by Grand Canonical Monte
Carlo Method. Acta Physico-Chimica Sinica, 2008, 24(08): 1493-1497.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20080828     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2008/V24/I08/1493

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