Computational design of an Iridium based catalyst for releasing H2 from hydrogenated BN nanotubes

Lisa Roy; Ankan Paul

doi:10.1039/C5CC02164B

Computational design of an Iridium based catalyst for releasing H₂ from hydrogenated BN nanotubes

Lisa Roy*^a and Ankan Paul*^a

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* Corresponding authors

^a Raman Centre for Atomic Molecular and Optical Sciences, Indian Association for the Cultivation of Science, Kolkata – 700032, India
E-mail: rclr@iacs.res.in, rcap@iacs.res.in

Abstract

Through carefully calibrated density functional studies we predict that Ir pincer complexes, previously known to effectuate simultaneous proton and hydride transfer from ammonia-borane under ambient conditions, are equally efficient catalysts for the concerted dehydrogenation and subsequent release of H₂ from hydrogenated boron nitride nanotubes overcoming free energy of activation accessible at room temperature.

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Publication details

The article was received on 13 Mar 2015, accepted on 15 May 2015 and first published on 15 May 2015

Article type: Communication

DOI: 10.1039/C5CC02164B

Citation: Chem. Commun., 2015,51, 10532-10535

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Computational design of an Iridium based catalyst for releasing H₂ from hydrogenated BN nanotubes

L. Roy and A. Paul, Chem. Commun., 2015, 51, 10532
DOI: 10.1039/C5CC02164B
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Chemical Communications

Computational design of an Iridium based catalyst for releasing H₂ from hydrogenated BN nanotubes

Abstract

Supplementary files

Publication details

Computational design of an Iridium based catalyst for releasing H₂ from hydrogenated BN nanotubes

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