A DFT Investigation on the Co-adsorption of H-2 and Ions inside the Carbon Nanotube

作者：Lei Hong Wen; Zhang Hong^*

来源：Chinese Journal of Structural Chemistry, 2011, 30(7): 1037-1043.

• carbon nanotube
• band structure
• charge transfer
• ions

We studied the co-adsorption of hydrogen molecule and ions (Li, K, Mg, Ca) inside the single-walled carbon nanotubes (SWNTs) by using density-functional theory (DFT). The band structures (BS), density of states (DOS), charge transfer and difference charge density are presented. We discussed the interaction between the ions (Li, K, Mg, Ca) and H-2. Meanwhile, the binding energy indicates that ionization can increase the, adsorption energy of H-2 in CNT.

• 出版日期2011
• 单位四川大学