Can CO2 molecule adsorb effectively on Al-doped boron nitride single walled nanotube?

The adsorption of carbon dioxides (CO2) is very important in environmental and industrial applications. The boron nitride nanotube (BNNT) with large surface and polarity may be a good candidate as CO2 capture. Unfortunately, the pristine BNNT is almost inert to the highly stable CO2. To renew technical applications of BNNT for CO2 adsorption, we explore the possibility of CO2 adsorption on various (n, 0) (n = 6, 8, 10, 12 and 14) Al-doped BNNT by density functional theory (DFT) calculations. The results show that the Al-doped BNNT could be a potential CO2 adsorption material, and the CO2 adsorption energies are independent of BNNT diameters. Furthermore, the interactions between CO2 and exemplified (6, 0) Al-doped BNNT are investigated by density of states (DOS) and electron density. We found the interaction between CO2 and AlB-BNNT is stronger than that of CO2 and AlN-BNNT. The adsorption of CO2 can induce new density of state, as well as a local charge fluctuation due to more electron density redistribution on the atoms near CO2 molecule.