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...
| Main Authors: | , , |
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| 格式: | 文件 |
| 语言: | English |
| 出版: |
Wiley
2013-01-01
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| 丛编: | Journal of Chemistry |
| 在线阅读: | http://dx.doi.org/10.1155/2013/813592 |