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Oxygen- and Lithium-Doped Hybrid Boron-Nitride/Carbon Networks for Hydrogen Storage by Farzaneh Shayeganfar; Rouzbeh Shahsavari is a Materials Science article available to read on EtoBox.

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Hydrogen storage capacities have been studied on newly designed three-dimensional pillared boron nitride (PBN) and pillared graphene boron nitride (PGBN). We propose these novel materials based on the covalent connection of BNNTs and graphene sheets, which enhance the surface and free volume for storage within the nanomaterial and increase the gravimetric and volumetric hydrogen uptake capacities. Density functional theory and molecular dynamic simulations show that these lithium-and oxygen-doped pillared structures have improved gravimetric and volumetric hydrogen capacities at room temperature, with values on the order of 9.1-11.6 wt% and 40-60 g/L. Our findings demonstrate that the gravimetric uptake of oxygen-and lithium-doped PBN and PGBN have significantly enhanced the hydrogen sorption and desorption. Calculations for O-doped PGBN yield gravimetric hydrogen uptake capacities Page 1 of 34 ACS Paragon Plus Environment Langmuir 2 greater than 11.6 wt% at room temperature. This increased value is attributed to the pillared morphology, which improves mechanical properties and increase porosity, as well as the high binding energy between oxygen and GBN. Our results suggest that hy

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Author

Farzaneh Shayeganfar; Rouzbeh Shahsavari

Publisher

American Chemical Society (ACS)

Published

2016

Language

EN

Field

Materials Science (Physical Sciences)