Oxygen adsorption characteristics on hybrid carbon and boron‐nitride nanotubes

In this work, first‐principles density functional theory (DFT) is used to predict oxygen adsorption on two types of hybrid carbon and boron‐nitride nanotubes (CBNNTs), zigzag (8,0), and armchair (6,6). Although the chemisorption of O₂ on CBNNT(6,6) is calculated to be a thermodynamically unfavorable process, the binding of O₂ on CBNNT(8,0) is found to be an exothermic process and can form both chemisorbed and physisorbed complexes. The CBNNT(8,0) has very different O₂ adsorption properties compared with pristine carbon nanotubes (CNTs) and boron‐nitride nanotube (BNNTs). For example, O₂ chemisorption is significantly enhanced on CBNNTs, and O₂ physisorption complexes also show stronger binding, as compared to pristine CNTs or BNNTs. Furthermore, it is found that the O₂ adsorption is able to increase the conductivity of CBNNTs. Overall, these properties suggest that the CBNNT hybrid nanotubes may be useful as a gas sensor or as a catalyst for the oxygen reduction reaction. © 2014 Wiley Periodicals, Inc.