期刊
LANGMUIR
卷 32, 期 50, 页码 13313-13321出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.langmuir.6b02997
关键词
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资金
- Iran Science Elites Federation [11/66332]
- Rice University
- NIH [NCRR S10RR02950]
- NSF [1538312]
- Directorate For Engineering
- Div Of Civil, Mechanical, & Manufact Inn [1538312] Funding Source: National Science Foundation
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 dynamics 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 has significantly enhanced the hydrogen sorption and desorption. Calculations for O-doped PGBN yield gravimetric hydrogen uptake capacities greater than 11.6 wt % at room temperature. This increased value is attributed to the pillared morphology, which improves the mechanical properties and increases porosity, as well as the high binding energy between oxygen and GBN. Our results suggest that hybrid carbon/BNNT nanostructures are an excellent candidate for hydrogen storage, owing to the combination of the electron mobility of graphene and the polarized nature of BN at heterojunctions, which enhances the uptake capacity, providing ample opportunities to further tune this hybrid material for efficient hydrogen storage.
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