title: Physisorption of molecular hydrogen on carbon nanotube with vacant defects.
abstract: Physisorption of molecular hydrogen on single-walled carbon nanotubes (SWCNTs) is important for its engineering applications and hydrogen energy storage. Using molecular dynamics simulation, we study the physisorption of molecular hydrogen on a SWCNT with a vacant defect, focusing on the effect of the vacant defect size and external parameters such as temperature and pressure. We find that hydrogen can be physisorbed inside a SWCNT through a vacant defect when the defect size is above a threshold. By controlling the size of the defects, we are able to extract hydrogen molecules from a gas mixture and store them inside the SWCNT. We also find that external parameters, such as low temperature and high pressure, enhance the physisorption of hydrogen molecules inside the SWCNT. In addition, the storage efficiency can be improved by introducing more defects, i.e., reducing the number of carbon atoms on the SWCNT.
authors.affiliation: International Center for Quantum Materials and School of Physics, Peking University, Beijing 100871, China.
authors.forename: Gang
authors.initials: G
authors.lastname: Sun
authors.affiliation: University of Cambridge, Cambridge, Cambridgeshire CB2 1TP, United Kingdom.
authors.forename: Jirawat
authors.initials: J
authors.lastname: Tangpanitanon
authors.affiliation: International Center for Quantum Materials and School of Physics, Peking University, Beijing 100871, China.
authors.forename: Huaze
authors.initials: H
authors.lastname: Shen
authors.affiliation: International Center for Quantum Materials and School of Physics, Peking University, Beijing 100871, China.
authors.forename: Bo
authors.initials: B
authors.lastname: Wen
authors.affiliation: State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871, China.
authors.forename: Jianming
authors.initials: J
authors.lastname: Xue
authors.affiliation: International Center for Quantum Materials and School of Physics, Peking University, Beijing 100871, China.
authors.forename: Enge
authors.initials: E
authors.lastname: Wang
authors.affiliation: International Center for Quantum Materials and School of Physics, Peking University, Beijing 100871, China.
authors.forename: Limei
authors.initials: L
authors.lastname: Xu