Hydrogen adsorption on zigzag (8,0) boron nitride nanotubes.
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 H(2) among the chosen configurations, corresponding to approximately 4 wt % hydrogen storage.
Wu
Xiaojun
X
Hefei National Laboratory for Physical Sciences at Microscale, Laboratory of Bond Selective Chemistry and Structure Research, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
Yang
Jinlong
J
Hou
J G
JG
Zhu
Qingshi
Q