Abstract
ABSTRACTHydrogen adsorption mechanism into the porous metal-organic frameworks (MOFs) has been studied by density functional theory calculation. The selected functionals for the prediction of interaction energies between hydrogen and potential adsorption sites of MOFs were utilized after the evaluation with the various functionals for interaction energy of H2···C6H6 model system. The adsorption energy of hydrogen molecule into MOFs 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 absorbed hydrogen molecules. Based on the calculation of first and second adsorption sites and energies, it has been suggested that the hydrogen adsorption into MOFs follows a cooperative mechanism in which the initial 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 MOFs.
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