Density functional study of Al/N co-doped (10,0) zigzag single-walled carbon nanotubes as CO sensor AITranslate

Basic Information:

DOI：https://doi.org/10.1016/j.commatsci.2013.10.021

Chinese Library Classification Number:

Citation Information:

Highlights • Al/N co-doped (10,0) SWCNT has been considered for adsorbing the CO molecule. • Band structures and DOS graphs of Al/N co-doped, Al and N doped (10,0) SWCNT were compared. • Three sites on the nanotube have been considered for CO molecule adsorption. • Al/N co-doped (10,0) SWCNT is the most reliable sensor for detecting CO gas. Al/N co-doped (10,0) SWCNT was investigated through density functional theory (DFT) calculations to find out its sensing properties for the toxic CO gas. The results were compared with pristine, aluminum and nitrogen doped (10,0) SWCNT. The CO molecule was adsorbed to different sites of the modified nanotubes and their geometric structures and electronic properties before and after CO adsorption were investigated. The results show that the adsorption of CO molecule, does not change the properties of pristine (10,0) SWCNT, and has little effect on band structure and DOS of N or Al doped SWCNT. However, adsorbing the CO molecule to Al/N co-doped SWCNT reduces the band gap and changes its electronic properties considerably. So Al/N SWCNT is potentially a good CO sensor. Graphical abstract Adsorption of toxic carbon monoxide molecule (CO) on super cell Al/N-substituted (10,0) single walled carbon nanotubes with different sites is investigated by using density functional theory. Download : Download full-size image