Hydrogen adsorption on zigzag (8,0) boron nitride nanotubes

Xiaojun Wu; Jinlong Yang; Hou, J. G.; Qingshi Zhu
November 2004
Journal of Chemical Physics;11/1/2004, Vol. 121 Issue 17, p8481
Academic Journal
The chemical adsorption of H atoms on an (8,0) zigzag boron nitride nanotube is studied using the density functional theory with the supercell method. One to four H atoms per 32 B and 32 N are considered. The results show that H atoms prefer to adsorb on the top sites of adjacent B and N atoms to form an armchair chain along the tube axis. An even-odd oscillation behavior of the adsorption energy of H atoms on the tube is found, and the average adsorption energy of even H atoms is obviously bigger than that of odd H atoms. The results can be understood with the frontier orbital theory. Based on this adsorption behavior, several high-symmetric structures of H adsorbed boron nitride nanotubes with 50% and 100% coverages are studied. The pairs of lines’ pattern with 50% coverage has the biggest average adsorption energy per H2 among the chosen configurations, corresponding to ∼4 wt % hydrogen storage.© 2004 American Institute of Physics.


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