Adsorption sensitivity of pristine and Al- or Si-doped boron nitride nanoflake to COCl2: a DFT study |
| |
Authors: | Roghayeh Moladoust Akram Hosseinian Esmail Vessally |
| |
Institution: | 1. Department of Chemistry, Faculty of Basic Sciences, University of Mohaghegh Ardabili, Ardabil, Iran;2. School of Engineering Science, College of Engineering, University of Tehran, Tehran, Iran;3. Department of Chemistry, Payame Noor University, Tehran, Iran |
| |
Abstract: | ABSTRACTThe 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. |
| |
Keywords: | Gas sensor phosgene BN nanosheet DFT NBO |
|
|