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

Abstract

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, ωB97XD, 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.