Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (6): 1235.

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Properties of H2 Adsorption on the Alkali-metal-doped Carbon Nanotube

CHEN Yuan-Mei1, LI Qing2, HUANG Yuan-He2*   

  1. 1. College of Science, Beijing Forestry University, Beijing 100083, China;
    2. College of Chemistry, Beijing Normal University, Beijing 100875, China
  • Received:2009-10-27 Online:2010-06-10 Published:2010-06-10
  • Contact: HUANG Yuan-He. E-mail: yuanhe@bnu.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 20873009)资助.

Abstract:

The H2 adsorption on the alkali-metal-doped armchair single-walled carbon nanotube was investigated using density functional theory(DFT) with full geometric optimization. The alkali metal doping both inside and outside the tube are considered. The calculations show that the electrons are transferred from the doped alkali-metal atoms to the carbon nanotube. Compared with the alkali-metal atom doping into the tube inside, the doping of alkali-metal atoms on the wall outside is more favorable to the H2 adsorption. It is found that the coordination interaction between the H2 and the nanotube exists in the most stable structure for the H2 adsorption.

Key words: Alkali-metal-doped carbon nanotube; Adsorption of hydrogen molecule; Density functional theory

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