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Issue 1, 2015
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First principles guide to tune h-BN nanostructures as superior light-element-based hydrogen storage materials: role of the bond exchange spillover mechanism

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Abstract

We investigate the interaction of molecular hydrogen with light-element-based n-doped hexagonal boron nitride (h-BN) nanostructures and moreover explore the bond exchange mechanism for spillover of atomic hydrogen using dispersion-corrected density functional theory (DFT-D) calculations. A number of doped configurations were tested and it has been found that co-doping of C and O on h-BN sheet significantly increases the adsorption energy of molecular H2. The charge transfer from the n-doped h-BN surface to H2 is found to be the reason for the higher interactions that boosted the binding energy. In addition, the doped h-BN surfaces act as catalysts and dissociate the H2 molecule with a very low activation barrier, but the migration of the resulting H atoms on the surface requires high energy. In order to facilitate easy and fast migration of H atoms, we introduce the bond exchange mechanism using external mediators i.e. borane (BH3) and gallane (GaH3) molecules which serve as secondary catalysts and help in lowering the migration barrier, leading to the formation of a hydrogenated surface. The partially hydrogenated surface in turn can also act as a hydrogen storage material, with a higher propensity to adsorb hydrogen molecules when compared to the unhydrogenated surface. Hence the surface proposed in this work can be used to store a substantial quantity of hydrogen as an energy source with easy adsorption and desorption kinetics.

Graphical abstract: First principles guide to tune h-BN nanostructures as superior light-element-based hydrogen storage materials: role of the bond exchange spillover mechanism

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Publication details

The article was received on 10 Sep 2014, accepted on 27 Oct 2014 and first published on 28 Oct 2014


Article type: Paper
DOI: 10.1039/C4TA04706K
Author version available: Download Author version (PDF)
Citation: J. Mater. Chem. A, 2015,3, 304-313
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    First principles guide to tune h-BN nanostructures as superior light-element-based hydrogen storage materials: role of the bond exchange spillover mechanism

    E. M. Kumar, S. Sinthika and R. Thapa, J. Mater. Chem. A, 2015, 3, 304
    DOI: 10.1039/C4TA04706K

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