中国物理B ›› 2009, Vol. 18 ›› Issue (1): 357-362.doi: 10.1088/1674-1056/18/1/058

• 8000 CROSSDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇    下一篇

Interaction of hydrogen molecules on Ni-doped single-walled carbon nanotube

倪美燕, 王贤龙, 曾雉   

  1. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China
  • 收稿日期:2008-04-25 修回日期:2008-09-03 出版日期:2009-01-20 发布日期:2009-01-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10504036 and 90503005), the State Key Development Program for Basic Research of China (Grant No 2005CB623603), and Knowledge Innovation Program of Chinese Academy of Sciences

Interaction of hydrogen molecules on Ni-doped single-walled carbon nanotube

Ni Mei-Yan(倪美燕), Wang Xian-Long(王贤龙), and Zeng Zhi(曾雉)†   

  1. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China
  • Received:2008-04-25 Revised:2008-09-03 Online:2009-01-20 Published:2009-01-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10504036 and 90503005), the State Key Development Program for Basic Research of China (Grant No 2005CB623603), and Knowledge Innovation Program of Chinese Academy of Sciences

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摘要： Adsorption of hydrogen molecules on an Ni-doped (8,0) single-walled carbon nanotube (SWNT) is investigated by using first-principles density functional calculations. The result shows that a single Ni atom adsorbed on the bridge site of the tube could cannot dissociate the H2, however it can chemisorb three H2 at most, with the average binding energy per H2 suitable for the hydrogen storage at the room temperature. More H2 would physisorb around an Ni atom weakly. As for the SWNT with an Ni dimer adsorbed, we find that when the H2 approaches the Ni--Ni bond, it dissociates without overcoming any barrier and makes bonds with Ni atom.

Abstract: Adsorption of hydrogen molecules on an Ni-doped (8,0) single-walled carbon nanotube (SWNT) is investigated by using first-principles density functional calculations. The result shows that a single Ni atom adsorbed on the bridge site of the tube could cannot dissociate the H2, however it can chemisorb three H2 at most, with the average binding energy per H2 suitable for the hydrogen storage at the room temperature. More H2 would physisorb around an Ni atom weakly. As for the SWNT with an Ni dimer adsorbed, we find that when the H2 approaches the Ni--Ni bond, it dissociates without overcoming any barrier and makes bonds with Ni atom.

Key words: hydrogen storage, doped carbon nanotube, density functional theory

中图分类号:  (Ab initio calculations of adsorbate structure and reactions)

  • 68.43.Bc
61.46.Fg (Nanotubes) 68.43.Fg (Adsorbate structure (binding sites, geometry)) 84.60.-h (Direct energy conversion and storage)