Adsorption sensitivity of pristine and Al- or Si-doped boron nitride nanoflake to COCl2: a DFT study

Abstract

The adsorption of phosgene (COCl

) on pristine, Al- and Si-doped boron nitride nanoflakes (BNNFs) is studied using density functional theory calculations. The adsorption energies of the most stable complexes, formed from interaction between COCl

and the pristine, Al- and Si-doped BNNFs are −28.97, −78.71 and −171.60 kJ/mol at the M06-2X/6-31 + G* level of theory, respectively. It is found that COCl

experiences a chemisorption interaction over the doped BNNFs, significantly altering its structure with respect to the gas-phase molecule. The COCl

adsorption can also induce a change in the HOMO–LUMO or SOMO–LUMO energy gap of the surface. In particular, the adsorption of COCl

is found to decrease the HOMO–LUMO energy gap of Al-doped BNNF by about 30%. It is suggested that the Al- or Si-doped BNNFs can be considered as a potential material for detecting toxic COCl

.