Hydrogen adsorption on 3d transition-metal-doped organosilica complexes

Abstract

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 H(2) molecules adsorbed are one to three for the various TM atoms, with the average binding energies of 0.4-0.9 eV. We propose that the TM-MBS (TM = Sc, Ti, and V) complexes can be the building blocks in designing hydrogen storage materials. (C) 2010 Elsevier B. V. All rights reserved.