Identification of CH₃F, CH₃Cl, and CH₃Br molecules by boron phosphide nanosheets: a DFT study

Abstract

This paper adopted the 2D periodic boundary-condition (PBC) density functional theory (DFT) to examine the adsorption of CH₃Br, CH₃Cl, and CH₃F halomethanes into not only bare boron phosphide (BP) nanosheets but also gallium- and aluminium-doped ones. Geometric optimisation was applied to all the structures at the B3LYP/6-311 + G (d) level of theory. Moreover, the CAM-B3LYP/6-311 + G(d), ωB97X-D3, and M06-2X levels of theory were implemented to calculate the single point energy. The quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis were carried out, evaluating the donor–acceptor interactions, partial natural charge, and Wiberg bond index (WBI). The adsorption energy values demonstrated that the gallium-doped BP had the highest adsorptive capability, while the lowest adsorption occurred in the bare BP. However, the adsorption of CH₃Cl, with much smaller adsorption energy, was maximised in the aluminium-doped BP and minimised in the bare BP. Furthermore, CH₃Br and CH₃Cl showed the highest and lowest tendencies to be adsorbed onto the nanosheet surfaces, respectively. Gallium- and aluminium-doped BP structures appear to be efficient and effective in the development of new solid-state sensors of halomethanes.

GRAPHICAL ABSTRACT

KEYWORDS:

• Halomethanes
• sensors
• natural bond
• DFT
• effective

Disclosure statement

No potential conflict of interest was reported by the author(s).