Adsorption of CO, CO&amp;lt;SUB&amp;gt;2&amp;lt;/SUB&amp;gt;, NO and NO&amp;lt;SUB&amp;gt;2&amp;lt;/SUB&amp;gt; on Boron Nitride Nanotubes: DFT Study

G H Ismail,H O Taha,A A El-Barbary,Kh M Eid,M A Kamel

doi:10.4236/jsemat.2015.53017

Abstract

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.

Highlights

The BN nanotubes are interesting materials for technological applications because they can be used as hydrogen storage [1]-[3], catalysis [4] [5], molecular sensing [6]-[8], field emission displayers [9]-[11] and switching behaviors [12]
We will investigate the adsorption of gas molecules, CO, CO2, NO and NO2 on four BN nanotubes with different charilities and diameters (5,0) boron nitride nanotubes (BNNTs), (9,0) BNNT, (5,5) BNNT and (6,6) BNNT as shown in Figure 1 and Table 1
It is found that the best BNNT for adsorbing the CO and CO2 gas molecules is (5,0) BNNT with adsorption energy of −0.27 and −0.37 eV, respectively

Summary

Introduction

The BN nanotubes are interesting materials for technological applications because they can be used as hydrogen storage [1]-[3], catalysis [4] [5], molecular sensing [6]-[8], field emission displayers [9]-[11] and switching behaviors [12]. Chemical gases CO, CO2, NO and NO2 gas molecules are strongly toxic to human beings and animals as they inhibit the consumption of oxygen by body tissues. Because they are colorless, odorless and tasteless the. How to cite this paper: El-Barbary, A.A., Eid, Kh.M., Kamel, M.A., Taha, H.O. and Ismail, G.H.

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