Journal
ACS NANO
Volume 3, Issue 3, Pages 621-626Publisher
AMER CHEMICAL SOC
DOI: 10.1021/nn800815e
Keywords
hydrogen storage; nanostructure with exposed metal sites; cage; tube; cone; wire
Categories
Funding
- U.S. Department of Energy
- National Natural Science Foundation of China [NSFC-10744006, NSFC-10874007]
- Center for Computational Materials Science, the Institute for Materials Research, Tohoku University (Japan)
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The capability of AlN nanostructures (nanocages, nanocones, nanotubes, and nanowires) to store hydrogen has been studied using gradient-corrected density functional theory. In contrast to bulk AlN, which has the wurtzite structure and four-fold coordination, the Al sites in AlN nanostructures are unsaturated and have two- and three-fold coordination. Each Al atom is capable of binding one H-2 molecule in quasi-molecular form, leading to 4.7 wt % hydrogen, irrespective of the topology of the nanostructures. With the exception of AlN nanotubes, energetics does not support the adsorption of additional hydrogen. The binding energies of hydrogen to these unsaturated metal sites lie in the range of 0.1-0.2 eV/H-2 and are ideal for applications under ambient thermodynamic conditions. Furthermore, these materials do not suffer from the clustering problem that often plagues metal-coated carbon nanostructures.
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