DFT Calculations of Hydrogen Adsorption inside Single-Walled Carbon Nanotubes
DFT calculations have been performed to study noncovalent interactions of a hydrogen molecule and single-walled carbon nanotubes (SWCNTs) of various diameters. Understanding these interactions is crucial for the development of systems for hydrogen storage and delivery. The barrier and barrier-free i...
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| Format: | Article |
| Language: | English |
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Hindawi Limited
2018-01-01
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| Series: | Advances in Materials Science and Engineering |
| Online Access: | http://dx.doi.org/10.1155/2018/9876015 |