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Title: Physisorption of molecular hydrogen on carbon nanotube with vacant defects

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:
; ; ;  [1] ;  [2] ;  [3] ;  [1] ;  [2] ;  [4] ;  [2]
  1. International Center for Quantum Materials and School of Physics, Peking University, Beijing 100871 (China)
  2. (China)
  3. University of Cambridge, Cambridge, Cambridgeshire CB2 1TP (United Kingdom)
  4. State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871 (China)
Publication Date:
OSTI Identifier:
22304293
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 20; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; ATOMS; CARBON NANOTUBES; DEFECTS; EFFICIENCY; ENERGY STORAGE; HYDROGEN; MIXTURES; MOLECULAR DYNAMICS METHOD; MOLECULES; SIMULATION