The computational study of adsorption CO2 gas on the surface of pristine and Al doped armchair boron phosphide nanotube

The aims of this research is to study the interaction and adsorption carbon dioxide on the exterior and interior of pristine and Al doped armchair boron phosphide nanotube(BPNTs).The structures of all consider configuration models are optimized by using DFT theory. In the most cases the adsorption process on the exterior surface is exothermic. In the DOS spectrum Egap is in the range 2.9-2.94 eV. And with adsorbing CO2 gas the energy gap, global hardness and electrical potential change slightly from original values. The computational results illustrate the BPNTs is good candidate to adsorb and detect CO2 gas

کلیدواژه ها:

BPNTs ، DFT ، CO2 interaction ، Al-doped ، Quantum