title: In Pursuit of Sustainable Hydrogen Storage with Boron-Nitride Fullerene as the Storage Medium.
abstract: Using well calibrated DFT studies we predict that experimentally synthesized B24 N24 fullerene can serve as a potential reversible chemical hydrogen storage material with hydrogen-gas storage capacity up to 5.13 wt %. Our theoretical studies show that hydrogenation and dehydrogenation of the fullerene framework can be achieved at reasonable rates using existing metal-free hydrogenating agents and base metal-containing dehydrogenation catalysts.
authors.affiliation: 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.
authors.forename: Gaurab
authors.initials: G
authors.lastname: Ganguly
authors.affiliation: 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.
authors.forename: Tanmay
authors.initials: T
authors.lastname: Malakar
authors.affiliation: 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. rcap@iacs.res.in.
authors.forename: Ankan
authors.initials: A
authors.lastname: Paul
mesh_terms: D001896:Boron Compounds / Q000737:chemistry*; D002384:Catalysis; D037741:Fullerenes / Q000737:chemistry*; D055772:Green Chemistry Technology; D006859:Hydrogen / Q000737:chemistry*; D006865:Hydrogenation; D008958:Models, Molecular; D008968:Molecular Conformation
chemical_list: D001896:Boron Compounds; D037741:Fullerenes; C017282:boron nitride; D006859:Hydrogen
keywords: dehydrogenation; fullerene; hydrogen storage; hydrogenation; regeneration