期刊
PHYSICAL REVIEW B
卷 84, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.165408
关键词
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资金
- National Science Foundation (NSF) [EPS-1002410, EPS-1010094]
- Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic [Z40550506]
- Office Of The Director
- EPSCoR [1010094] Funding Source: National Science Foundation
One of the main challenges for the future hydrogen economy is finding a safe and efficient way to store hydrogen. Materials with large surface areas, like carbon nanotubes and their analogues boron-nitride nanotubes, are being studied as potential candidates for this purpose. We perform density functional theory (DFT) and dispersion-corrected DFT (DFT-D) calculations of the adsorption of molecular hydrogen on graphene and boron-nitride sheets and compare the results against Moller-Plesset perturbation theory (MP2 and MP2.5). Our results indicate that DFT underestimates the binding energies, while DFT-D gives a very good agreement with the higher-order theory. Within DFT-D, we show that the binding energy of molecular hydrogen to the outer walls of carbon nanotubes is more than 40% larger than that of boron-nitride nanotubes.
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