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.
Received: 25 April 2008
Revised: 03 September 2008
Accepted manuscript online:
PACS:
68.43.Bc
(Ab initio calculations of adsorbate structure and reactions)
Fund: 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
Cite this article:
Ni Mei-Yan(倪美燕), Wang Xian-Long(王贤龙), and Zeng Zhi(曾雉) Interaction of hydrogen molecules on Ni-doped single-walled carbon nanotube 2009 Chin. Phys. B 18 357
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