English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Using first-principles calculations, we investigate the adsorption of H2molecules on a three-coordinated benzyl-decorated titanium complex suggested ina recent experiment [Hamaed et al., J. Am. Chem. Soc. 130, 6992 (2008)]. Unlikethe interpretation of the experimental results that the Ti(III) complex canbind five H2 molecules via the Kubas interaction, the Ti(III) complex cannotadsorb H2 molecules via the Kubas interaction. In contrast, a benzyl-releasedTi(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 measurementof ~0.2 eV. The calculated occupation number of H2 molecules at 25 oC and -78oC under 60 atm is 0.9 and 1.9, respectively, in good agreement with themeasurement of 1.1 and 2.4 near the conditions, respectively. Our resultssuggest that the Ti complex in experiment might be a benzyl-released form.

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