Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process
Density functional theory calculations using B3LYP/3-21G level of theory have been implemented on 6 carbon nanotubes (CNTs) structures (3 zigzag and 3 armchair CNTs) to study the energetics of the reverse osmosis during water desalination process. Calculations of the band gap, interaction energy, hi...
| Главные авторы: | , , |
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| Формат: | Статья |
| Язык: | English |
| Опубликовано: |
Wiley
2013-01-01
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| Серии: | Journal of Chemistry |
| Online-ссылка: | http://dx.doi.org/10.1155/2013/813592 |