A Metal-Free Strategy to Release Chemisorbed H2 from Hydrogenated Boron Nitride Nanotubes†
Lisa Roy
Raman Centre for Atomic Molecular and Optical Sciences, Indian Association for the Cultivation of Science, 2A & 2B, Raja S.C. Mullick Road, Kolkata, 700032 (India)
Search for more papers by this authorSourav Bhunya
Raman Centre for Atomic Molecular and Optical Sciences, Indian Association for the Cultivation of Science, 2A & 2B, Raja S.C. Mullick Road, Kolkata, 700032 (India)
Search for more papers by this authorCorresponding Author
Dr. Ankan Paul
Raman Centre for Atomic Molecular and Optical Sciences, Indian Association for the Cultivation of Science, 2A & 2B, Raja S.C. Mullick Road, Kolkata, 700032 (India)
Raman Centre for Atomic Molecular and Optical Sciences, Indian Association for the Cultivation of Science, 2A & 2B, Raja S.C. Mullick Road, Kolkata, 700032 (India)Search for more papers by this authorLisa Roy
Raman Centre for Atomic Molecular and Optical Sciences, Indian Association for the Cultivation of Science, 2A & 2B, Raja S.C. Mullick Road, Kolkata, 700032 (India)
Search for more papers by this authorSourav Bhunya
Raman Centre for Atomic Molecular and Optical Sciences, Indian Association for the Cultivation of Science, 2A & 2B, Raja S.C. Mullick Road, Kolkata, 700032 (India)
Search for more papers by this authorCorresponding Author
Dr. Ankan Paul
Raman Centre for Atomic Molecular and Optical Sciences, Indian Association for the Cultivation of Science, 2A & 2B, Raja S.C. Mullick Road, Kolkata, 700032 (India)
Raman Centre for Atomic Molecular and Optical Sciences, Indian Association for the Cultivation of Science, 2A & 2B, Raja S.C. Mullick Road, Kolkata, 700032 (India)Search for more papers by this authorA.P. thanks the DST FASTRACK (NO-SR/FT/CS-118/2011) for providing research funds. L.R. and S.B. acknowledge research fellowships of the CSIR (India).
Graphical Abstract
Metal-Free H2 release: Theoretical investigations unveil a first example of a metal-free catalytic strategy to release H2 molecules (chemisorbed hydrogens) from hydrogenated boron nitride nanotubes under mild conditions using a Brønsted acid catalyst.
Abstract
Chemisorbed hydrogen on boron nitride nanotubes (BNNT) can only be released thermally at very high temperatures above 350 °C. However, no catalyst has been identified that could liberate H2 from hydrogenated BN nanotubes under moderate conditions. Using different density functional methods we predict that the desorption of chemisorbed hydrogen from hydrogenated BN nanotubes can be facilitated catalytically by triflic acid at low free-energy activation barriers and appreciable rates under metal free conditions and mildly elevated temperatures (40–50 °C). Our proposed mechanism shows that the acid is regenerated in the process and can further facilitate similar catalytic release of H2, thus suggesting all the chemisorbed hydrogen on the surface of the hydrogenated nanotube can be released in the form of H2. These findings essentially raise hope for the development of a sustainable chemical hydrogen storage strategy in BN nanomaterials.
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Citing Literature
Special Issue:Nanotechnology & Nanomaterials, Nanotoxicology & Nanomedicine
November 10, 2014
Pages 12430-12435
