Effect of the benzyl groups on the binding of H2 by three-coordinated Ti complexes

Details Effect of the benzyl groups on the binding of H2 by three-coordinated Ti complexes Effect of the benzyl groups on the binding of H2 by three-coordinated Ti complexes

2010-07-10

arxiv.org/abs/1007.1692v1

Physics

Condensed Matter

Materials Science

11 pages, 3 figures, to appear in Phys. Rev. B

Scientific paper

Using first-principles calculations, we investigate the adsorption of H2 molecules on a three-coordinated benzyl-decorated titanium complex suggested in a recent experiment [Hamaed et al., J. Am. Chem. Soc. 130, 6992 (2008)]. Unlike the interpretation of the experimental results that the Ti(III) complex can bind five H2 molecules via the Kubas interaction, the Ti(III) complex cannot adsorb H2 molecules via the Kubas interaction. In contrast, a benzyl-released Ti(III) complex can adsorb up to two H2 molecules with a binding energy of ~0.25 eV/H2 via the Kubas interaction, in good agreement with the measurement of ~0.2 eV. The calculated occupation number of H2 molecules at 25 oC and -78 oC under 60 atm is 0.9 and 1.9, respectively, in good agreement with the measurement of 1.1 and 2.4 near the conditions, respectively. Our results suggest that the Ti complex in experiment might be a benzyl-released form.

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