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Adsorption of oxygen molecule on modified (8, 0) single-walled carbon nanotubes, including vacancy and Stone–Wales defect, Cr doping, and the combination of these two, is theoretically investigated by density functional theory (DFT) method. It was found that the O 2 was chemisorbed on vacancy-defected CNTs, but physisorbed on perfect and SW-defected CNTs. The C atoms located at vacancy sites...
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