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The adsorption of H 2 on a series of 3d transition-metal (TM)-doped organosilica complexes is investigated using density functional calculations. We show that a modified benzene-silica (MBS) model with the 3d TM atoms can adsorb H 2 as dihydride or dihydrogen configurations except the model with Fe, Co, or Ni, which can store hydrogen as dihydrogen forms only. The maximum numbers of...
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