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期刊论文
Molecular dynamics study of hydrogen adsorption in Y-junction carbon nanotubes
Journal of Molecular Structure (Theochem) 684 (2004) 75-80,-0001,():
The simulation studies of hydrogen adsorption in three types of ideal Y-junction carbon nanotubes (Y-CNTs) with open ends were carried out using molecular dynamics simulations and molecular mechanics calculations. The results show that the physisorption of hydrogen in Y-CNTs is very limited and far from the target set by DOE for hydrogen storage and transportation, implying that it is unlikely to achieve high hydrogen storage in open-ended Y-CNTs via physisorption scheme.
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