O2 dissociation on the side wall of aluminum nitride nanotube: a DFT investigation

Abstract The probabilities of the singlet and triplet O 2 dissociation on single-walled aluminum nitride nanotube (AlNNT) were explored here. The results suggest that the dissociation of singlet and triplet O 2 on AlNNT go through intermediates on their pathways. Triplet O 2 was found to be difficult to dissociate on (8, 0) AlNNT following the triplet dissociation pathways due to the high overall dissociation barriers that are greater than 1.48 eV. The singlet O 2 can dissociate on the nanotube following the singlet dissociation pathways with a lower dissociation barrier of 0.74 eV. The effect of temperature was also considered and the results at room temperature indicated the unfavorable triplet dissociation barriers remained higher than 1.35 eV. In contrast, a higher temperature helps facilitate the singlet pathway dissociation barrier to be decreased to 0.65 eV at 298.15 K. However, the overall dissociation of the triplet O 2 on (8, 0) AlNNT decreases to 0.95 eV at 0 K and 0.86 eV at 298.15 K due to the spin–orbital coupling. With the decreasing of the overall dissociation barriers with increasing diameter of the nanotube, it can be further addressed that both singlet and triplet O 2 can dissociate on AlNNT but more strict condition is needed for triplet O 2 dissociation such as AlNNT with large diameter or high temperature. Moreover, the electronic structure of AlNNT would be modified and its conductivity increases when interacting with O 2 . The results presented here will be a guide for application of AlNNT in nanodevices such as detecting O 2 and spintronics applications.