Please wait a minute...
Acta Physico-Chimica Sinica  2008, Vol. 24 Issue (08): 1493-1497    DOI: 10.3866/PKU.WHXB20080828
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
Download:   PDF(578KB) Export: BibTeX | EndNote (RIS)      

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:
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:     OR

[1] WU Xuanjun, LI Lei, PENG Liang, WANG Yetong, CAI Weiquan. Effect of Coordinatively Unsaturated Metal Sites in Porous Aromatic Frameworks on Hydrogen Storage Capacity[J]. Acta Physico-Chimica Sinica, 2018, 34(3): 286-295.
[2] MA Qiang, HU Yongsheng, LI Hong, CHEN Liquan, HUANG Xuejie, ZHOU Zhibin. An Sodium Bis (trifluoromethanesulfonyl) imide-based Polymer Electrolyte for Solid-State Sodium Batteries[J]. Acta Physico-Chimica Sinica, 2018, 34(2): 213-218.
[3] ZHANG Chen-Hui, ZHAO Xin, LEI Jin-Mei, MA Yue, DU Feng-Pei. Wettability of Triton X-100 on Wheat (Triticum aestivum) Leaf Surfaces with Respect to Developmental Changes[J]. Acta Physico-Chimica Sinica, 2017, 33(9): 1846-1854.
[4] YAO Chan, LI Guo-Yan, XU Yan-Hong. Carboxyl-Enriched Conjugated Microporous Polymers: Impact of Building Blocks on Porosity and Gas Adsorption[J]. Acta Physico-Chimica Sinica, 2017, 33(9): 1898-1904.
[5] ZHENG Fang-Fang, LI Qian, ZHANG Hong, WENG Wei-Zheng, YI Xiao-Dong, ZHENG Yan-Ping, HUANG Chuan-Jing, WAN Hui-Lin. Preparation and Characterization of Sinter-Resistant Rh-Sm2O3/SiO2 Catalyst and Its Performance for Partial Oxidation of Methane to Syngas[J]. Acta Physico-Chimica Sinica, 2017, 33(8): 1689-1698.
[6] LIU Jing-Wei, YANG Na-Ting, ZHU Yan. Pd/Co3O4 Nanoparticles Inlaid in Alkaline Al2O3 Nanosheets as an Efficient Catalyst for Catalytic Oxidation of Methane[J]. Acta Physico-Chimica Sinica, 2017, 33(7): 1453-1461.
[7] MO Zhou-Sheng, QIN Yu-Cai, ZHANG Xiao-Tong, DUAN Lin-Hai, SONG Li-Juan. Influencing Mechanism of Cyclohexene on Thiophene Adsorption over CuY Zeolites[J]. Acta Physico-Chimica Sinica, 2017, 33(6): 1236-1241.
[8] DAI Wei-Guo, HE Dan-Nong. Selective Photoelectrochemical Oxidation of Chiral Ibuprofen Enantiomers[J]. Acta Physico-Chimica Sinica, 2017, 33(5): 960-967.
[9] HE Lei, ZHANG Xiang-Qian, LU An-Hui. Two-Dimensional Carbon-Based Porous Materials: Synthesis and Applications[J]. Acta Physico-Chimica Sinica, 2017, 33(4): 709-728.
[10] CHENG Fang, WANG Han-Qi, XU Kuang, HE Wei. Preparation and Characterization of Dithiocarbamate Based Carbohydrate Chips[J]. Acta Physico-Chimica Sinica, 2017, 33(2): 426-434.
[11] ZHANG Tao-Na, XU Xue-Wen, DONG Liang, TAN Zhao-Yi, LIU Chun-Li. Molecular Dynamics Simulations of Uranyl Species Adsorption and Diffusion Behavior on Pyrophyllite at Different Temperatures[J]. Acta Physico-Chimica Sinica, 2017, 33(10): 2013-2021.
[12] CHEN Jun-Jun, SHI Cheng-Wu, ZHANG Zheng-Guo, XIAO Guan-Nan, SHAO Zhang-Peng, LI Nan-Nan. 4.81%-Efficiency Solid-State Quantum-Dot Sensitized Solar Cells Based on Compact PbS Quantum-Dot Thin Films and TiO2 Nanorod Arrays[J]. Acta Physico-Chimica Sinica, 2017, 33(10): 2029-2034.
[13] ZHANG Shao-Zheng, LIU Jia, XIE Yan, LU Yin-Ji, LI Lin, Lü Liang, YANG Jian-Hui, WEI Shi-Hao. First-Principle Study of Hydrogen Evolution Activity for Two-dimensional M2XO2-2x(OH)2x (M=Ti, V; X=C, N)[J]. Acta Physico-Chimica Sinica, 2017, 33(10): 2022-2028.
[14] LI Yan-Ting, LIU Xin-Min, TIAN Rui, DING Wu-Quan, XIU Wei-Ning, TANG Ling-Ling, ZHANG Jing, LI Hang. An Approach to Estimate the Activation Energy of Cation Exchange Adsorption[J]. Acta Physico-Chimica Sinica, 2017, 33(10): 1998-2003.
[15] LI Kui, ZHAO Yao-Lin, DENG Jia, HE Chao-Hui, DING Shu-Jiang, SHI Wei-Qun. Adsorption of Radioiodine on Cu2O Surfaces: a First-Principles Density Functional Study[J]. Acta Physico-Chimica Sinica, 2016, 32(9): 2264-2270.