Author(s)

A. A. El-Barbary^1,2*, Kh. M. Eid^1,3, M. A. Kamel¹, H. O. Taha¹, G. H. Ismail^1,2

¹Physics Department, Faculty of Education, Ain Shams University, Cairo, Egypt.
²Physics Department, Faculty of Science, Jazan University, Jazan, KSA.
³Bukairiayh for Science, Qassim University, Qassim, KSA.

The adsorption of CO, CO₂, NO and CO₂ gas molecules on different chiralities of single boron nitride nanotubes (BNNTs) is investigated, applying the density functional theory and using basis set 6 - 31 g (d,p). The energetic, electronic properties and surface reactivity have been discussed. We found that the best BNNT for adsorbing the CO, CO₂, NO and NO₂ gas molecules is (5,0) BNNT with adsorption energy of -0.27, -0.37 eV, -0.23 and -0.92 eV, respectively. Also, the electronic character of (5,0), (9,0), (5,5) and (6,6) BNNTs is found to be not affected by the adsorption of CO, CO₂, NO and NO₂ gas molecules. It is found that the dipole moments of zig-zag (5,0) and (9,0) BNNTs are always higher than the arm-chair (5,5) and (6,6) BNNTs. Also, it is noticed that the highest dipole moment is for (9,0) BNNT.

BN Nanotubes, DFT, Gas Sensors

El-Barbary, A. , Eid, K. , Kamel, M. , Taha, H. and Ismail, G. (2015) Adsorption of CO, CO₂, NO and NO₂ on Boron Nitride Nanotubes: DFT Study. Journal of Surface Engineered Materials and Advanced Technology, 5, 154-161. doi: 10.4236/jsemat.2015.53017.