Understanding the adsorption behavior of C2H3Cl on pristine, Al-, and Ga-doped boron nitride nanosheets

Utilizing density functional theory, an investigation was conducted to scrutinize the nature of interactions between the vinyl chloride and the pristine, Al-, and Ga-doped boron nitride nanosheets. A range of functionals, namely B3LYP-D3, PBE0, omega B97XD, and M06-2X, were meticulously selected for all structural configurations. Each functional was harmoniously coupled with the 6-311G(d) basis functions. In-depth analysis of the electronic sructure was accomplished through a comprehensive examination of the total density of state. Furthermore, the examination encompassed the application of quantum theory of atoms in molecules, natural bond orbitals, and non-covalent interaction approaches to elucidate the underlying nature of the gas-nanosheet interactions. Remarkably, the insertion of dopant atoms into the nanosheets resulted in a striking alteration of the location of the HOMO-LUMO energy gap. Among all the adsorbents, Ga-doped system emerged as the preeminent material, exhibiting superior potential for deployment in the creation of sensors or gas removal apparatuses.

Automated summary

Using density functional theory, the study investigated the interactions between vinyl chloride and pristine, Al-doped, and Ga-doped boron nitride nanosheets, finding that the insertion of dopant atoms significantly altered the HOMO-LUMO energy gap position, with the Ga-doped system emerging as the most promising material for sensors or gas removal devices. In-depth analysis of the electronic structure was conducted through various methods, including total density of state examination and quantum theory approaches, shedding light on the underlying nature of gas-nanosheet interactions.