A FIRST PRINCIPLE INVESTIGATION OF HYDROGEN SULFIDEADSORPTION ON THE SURFACE OD PRISTINE AND Al-DOPED (8, 0)ZIGZAG BNNTS

The aims of this work is to study the adsorption H2S gas on the outer and inner surface of pristine and Al doped armchair boron nitride nanotube (BNNTs). The structures of 16 consider configuration models are optimized by using DFT theory. The results indicate that the adsorption process on the exterior surface of all models is exothermic and is favourable in view of thermodynamic approach. The bond length and bond angle of B-N atoms of nanotube are slightly change after H2S adsorption. The results reveal that with adsorbing H2S gas the energy gap, global hardness and electrical potential change slightly from original values. The computational results suggested that the Al-doped BNNTs are good candidate to adsorb H2S gas.