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 6-311 G(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-D3/6-311 G(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.

本研究使用密度泛函理论报告了有毒气体溴氯二氟甲烷 (BCF) 与原始和 Al、Ga、P 和 As 原子掺杂的 BN 纳米片 (BNNS) 之间的相互作用，该理论具有各种泛函，例如 PBE0、B3LYP-D3、ωB97XD 和 M06-2X 6-311 G(d) 基组。原始、Al、Ga、P 和 As 掺杂的纳米片分别用 BNNS、BNAlNS、BNGaNS、BNPNS 和 BNAsNS 表示。几个描述符用于揭示 BCF 和掺杂纳米片之间的分子相互作用。使用自然键轨道分析、非共价相互作用、分子中原子的量子理论 (QTAIM) 等证实了密度泛函理论的结果，这表明 BCF 在原始和掺杂纳米片上的物理吸附。镓掺杂的 BNNS 对 BCF 的吸附能高于 Al、P 和 As 掺杂的 BNNS。 BNNS、BNAlNS、BNGaNS、BNPNS 和 BNAsNS 在 B3LYP-D3/6-311 处的 HOMO-LUMO 能隙分别为 5.729、5.739、5.742、4.799 和 4.535 eV G(d) 水平表示结构的稳定性。与原始 BNNS 相比，掺杂 BNNS 的 BCF 吸附灵敏度增加了。掺杂的BNNS可用于设计BCF气体传感器。