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

ABSTRACT

The adsorption of phosgene (COCl₂) 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 COCl₂ 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 COCl₂ experiences a chemisorption interaction over the doped BNNFs, significantly altering its structure with respect to the gas-phase molecule. The COCl₂ adsorption can also induce a change in the HOMO–LUMO or SOMO–LUMO energy gap of the surface. In particular, the adsorption of COCl₂ 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 COCl₂.

GRAPHICAL ABSTRACT

KEYWORDS:

• Gas sensor
• phosgene
• BN nanosheet
• DFT
• NBO

Acknowledgements

The authors wish to acknowledge from Prof. Seyed Morteza Khoshdel for his suitable comments on this article.

ORCID

Mehdi D. Esrafili http://orcid.org/0000-0002-9866-1880

Ibon Alkorta http://orcid.org/0000-0001-6876-6211