DFT study on the chemical sensing properties of BN nanocage toward formaldehyde.

It has been previously shown that the toxic formaldehyde gas (HCO) cannot be detected by pristine BCN, carbon, and BN nanotubes, BC nanosheet and graphene. Herein, density functional theory calculations were employed to investigate the electronic and structural behavior of a pristine BN nanocluster toward HCO molecules. It was found that [4,6] BN bonds of the nanocluster are the most favorable sites for the HCO adsorption, compared to the [4,8], and [6,8] ones.

Adsorption of carbon monoxide on the pristine, B- and Al-doped C3N nanosheets.

The potential application of the intrinsic and extrinsic (8,0) zigzag single-walled C3N nansheets as chemical sensor for CO molecules has been investigated using density functional theory calculations. The calculation shows that the pristine sheet is a semiconductor with a HOMO-LUMO gap (Eg) of about 2.19 eV.