title: Comparative study of hydrogen adsorption on carbon and BN nanotubes.
abstract: 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.
authors.affiliation: Institute of New Energy Material Chemistry, Institute of Scientific Computing, Nankai University, Tianjin 300071, P. R. China. zhouzhen@nankai.edu.cn
authors.forename: Zhen
authors.initials: Z
authors.lastname: Zhou
authors.forename: Jijun
authors.initials: J
authors.lastname: Zhao
authors.forename: Zhongfang
authors.initials: Z
authors.lastname: Chen
authors.forename: Xueping
authors.initials: X
authors.lastname: Gao
authors.forename: Tianying
authors.initials: T
authors.lastname: Yan
authors.forename: Bin
authors.initials: B
authors.lastname: Wen
authors.forename: Paul von Ragué
authors.initials: Pv
authors.lastname: Schleyer