Effect of the benzyl groups on the binding of H-2 by three-coordinated Ti complexes

Article

关键词: WALLED CARBON NANOTUBES;    HYDROGEN-STORAGE;    ENERGY;   

DOI  :  10.1103/PhysRevB.82.033104

来源: SCIE

【 摘 要 】

Using first-principles calculations, we investigate the adsorption of H-2 molecules on a three-coordinated benzyl-decorated titanium complex suggested in a recent experiment [A. 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 H-2 molecules via the Kubas interaction. In contrast, a benzyl-released Ti(III) complex can adsorb up to two H-2 molecules with a binding energy of similar to 0.25 eV/H-2 via the Kubas interaction, in good agreement with the measurement of similar to 0.2 eV. The calculated occupation number of H-2 molecules at 25 degrees S C and -78 degrees C 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.

【 授权许可】

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