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Haining Liu and C. Heath Turner Oxygen adsorption characteristics on hybrid carbon and boron-nitride nanotubes Journal of Computational Chemistry 35

Version of Record online: 23 MAR 2014 | DOI: 10.1002/jcc.23589

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Recently, hybrid carbon nanotube and boron-nitride nanotube materials have been synthesized in the lab. Here, DFT calculations indicate that molecular oxygen adsorption is significantly enhanced on these hybrid carbon and boron-nitride nanotube materials, versus on pristine nanotubes. The large change in the band gap upon oxygen adsorption may provide unique sensing capabilities in addition to other catalytic properties, motivating further experimental investigations.

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