Bromochlorodifluoromethane interaction with pristine and doped BN nanosheets: A DFT study. Issue 5 (October 2022)

• Record Type: Journal Article
• Authors: Doust Mohammadi, Mohsen; Abdullah, Hewa Y.; Kalamse, Vijayanand; Chaudhari, Ajay
• Is Part Of: Journal of environmental chemical engineering. Volume 10:Issue 5(2022)
• Publication Date: 2022-10
• Subjects: Adsorption -- Boron Nitride Nanosheet -- Bromochlorodifluoromethane -- DFT -- Gas Sensor; Chemical engineering -- Environmental aspects -- Periodicals; Environmental engineering -- Periodicals; Chemical engineering -- Environmental aspects; Environmental engineering; Periodicals; 660.0286
• DOI: 10.1016/j.jece.2022.108367
• Languages: English
• ISSNs: 2213-2929

Abstract

Abstract: This study reports interaction between toxic gas bromochlorodifluoromethane (BCF) and pristine and Al, Ga, P and As atom doped BN nanosheets (BNNS) using density functional theory with various functionals such as PBE0, B3LYP-D3, ωB97XD, and M06–2X with 6-311G(d) basis set. The pristine, Al, Ga, P and As doped nanosheets are denoted by BNNS, BNAlNS, BNGaNS, BNPNS, and BNAsNS respectively. Several descriptors are used to reveal the molecular interaction between the BCF and doped nanosheets. The results from density functional theory are confirmed using natural bond orbital analysis, non-covalent interactions, Quantum Theory of Atoms in Molecule (QTAIM) etc. which indicates physisorption of BCF on the pristine and doped nanosheets. Gallium doped BNNS shows higher adsorption energy for BCF than Al, P and As doped BNNS. The HOMO–LUMO energy gaps are found to be 5.729, 5.739, 5.742, 4.799, and 4.535 eV for BNNS, BNAlNS, BNGaNS, BNPNS, and BNAsNS, respectively at B3LYP-D3/6-311G(d) level indicating the stability of the structures. The sensitivity of the BCF adsorption has increased for doped BNNS than pristine BNNS. The doped BNNS can be used to design the BCF gas sensor. Graphical Abstract: ga1 Highlights: The interactions between Bromochlorodifluoromethane with BNNS were studied. The sensitivity of the adsorption increased by doping Al, Ga, P, and As in the BNNS. The results of conceptual DFT, NBO, NCI, and QTAIM analyses were widely discussed.