Understanding the mechanism of hydrogen adsorption into metal organic frameworks

被引:63
作者
Lee, Tae Bum
Kim, Daejin
Jung, Dong Hyun
Choi, Sang Beom
Yoon, Ji Hye
Kim, Jaheon
Choi, Kihang
Choi, Seung-Hoon
机构
[1] Insilicotech Co Ltd, Songnam 463943, Gyeonggi, South Korea
[2] Soongsil Univ, Dept Chem, CAMDRC, Seoul 156743, South Korea
[3] Korea Univ, Dept Chem, Seoul 136701, South Korea
关键词
metal-organic frameworks; MOFs; hydrogen adsorption; density functional theory;
D O I
10.1016/j.cattod.2006.09.030
中图分类号
O69 [应用化学];
学科分类号
081704 ;
摘要
Hydrogen adsorption mechanism into MOF-5, a porous metal-organic framework (MOF) has been studied by density functional theory calculation. The selected functionals for the prediction of interaction energies between hydrogen and potential adsorption sites of MOF-5 were utilized after the evaluation with the various functionals for interaction energy of H-2 center dot center dot center dot C6H6 model system. The adsorption energy of hydrogen molecule into MOF-5 was investigated with the consideration of the favorable adsorption sites and the orientations. We also calculated the second favorable adsorption sites by geometry optimization using every combination of two first adsorbed hydrogen molecules. Based on the calculation of the first and the second adsorption sites and energies, it has been suggested that the hydrogen adsorption into MOF-5 follows a cooperative mechanism in which the metal sites initiate the propagation of the hydrogen adsorption on the whole frameworks. In addition, the interaction mode between the simple benzene ring with hydrogen is significantly changed when the benzene ring has been incorporated into the framework of MOF-5. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码:330 / 335
页数:6
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