Quantitative Structure-Uptake Relationship of Metal-Organic Frameworks as Hydrogen Storage Material
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0927-EE03-15
Quantitative Structure-Uptake Relationship of Metal-Organic Frameworks as Hydrogen Storage Material Daejin Kim1, Tae Bum Lee1, Seung-Hoon Choi1, Sang Beom Choi2, Jihye Yoon2, and Jaheon Kim2 1 CRD, Insilicotech Co., Ltd., A-1101, Kolontripolis, 210, Geumgok-Dong, Bundang-Gu, Seongnam, Gyeonggi-Do, 463-943, Korea, Republic of 2 Department of Chemistry, Soongsil University, 1-1, Sangdo-5Dong, Dongjak-Gu, Seoul, 156743, Korea, Republic of
ABSTRACT We reported the relationship between the structure of metal-organic frameworks (MOFs) and the capability of hydrogen uptake. The QSPR (quantitative structure-property relationship) method was used to find out the factor which affects the adsorption amount of hydrogen molecule on the MOFs. The derivatives which were substituted by functionalized aromatic rings showed the effect of polarization within the identical topology of the frame and similar lattice constants. And the typical series of MOFs with different topology of the frames were investigated to examine the influence of topological change. For the consideration of saturation of hydrogen adsorption amounts, the result of fitting the adsorption curve with LangmuirFreundlich equation was used to the QSPR approach additionally. We found out that the polar surface area plays a key role on the adsorption amount of hydrogen molecule into the MOFs and the specific value of electrostatic potential surface was calculated to indicate the interaction between hydrogen molecule and MOF. INTRODUCTION This study had initiated active research efforts to make and design various MOFs toward promising hydrogen storage materials to meet the economic capabilities in the DOE standards [1]. Recently, general strategies for hydrogen storage in Metal-organic frameworks (MOFs) have been reviewed and suggested by considering both the unique attributes of MOFs and the data accumulated thus far [1]. However, it seems be difficult to find the universal and definite relationship between the MOF structures and their hydrogen adsorption capacities as these observations are very dependent on the specific system of study [3-6]. In addition, Inelastic Neutron Scattering (INS) [2] and X-ray diffraction [7] studies providing valuable information for the interaction between MOFs and hydrogen are still limited to only a handful of cases. The most difficult situation is the presence of the correlation between the suggested important structural features of MOFs; the density of the aromatic rings per formula unit, framework interpenetration, surface area, the sort of metal ions, organic functional groups, and the presence of the open metal sites [8-14]. We have introduced quantitative structure property relationship (QSPR) analysis on various types of MOFs to predict the amount of hydrogen adsorption as a function of the molecular structure. This approach needs to find the key structural elements to determine the
adsorption amount of MOFs. The QSPR methods are used to formulate the functional relationship between the target property and the mol
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