Comparative study of hydrogen adsorption on carbon and BN nanotubes.
The physisorption and chemisorption of hydrogen in BN nanotubes, investigated by density functional theory (DFT), were compared with carbon nanotubes. The physisorption of H2 on BN nanotubes is less favorable energetically than on carbon nanotubes; BN nanotubes cannot adsorb hydrogen molecules effectively in this manner. Chemisorption of H2 molecules on pristine BN nanotubes is endothermic. Consequently, perfect BN nanotubes are not good candidates for hydrogen storage by either mechanism. Other strategies must be utilized if BN nanotubes are to be employed as hydrogen storage media such as utilizing them as supporting media for hydrogen-absorbing metal nanoclusters.
Zhou
Zhen
Z
Institute of New Energy Material Chemistry, Institute of Scientific Computing, Nankai University, Tianjin 300071, P. R. China. zhouzhen@nankai.edu.cn
Zhao
Jijun
J
Chen
Zhongfang
Z
Gao
Xueping
X
Yan
Tianying
T
Wen
Bin
B
Schleyer
Paul von Ragué
Pv