Density functional theory calculations were performed to explore the interaction of gas molecules, including SO₂ and SO₃ with Na-functionalized C₃B monolayers. Firstly, the electronic and geometric properties of Na-adsorbed C₃B monolayers were examined to search for the most stable metal functionalized C₃B based systems. The Na adatoms prefer the hollow site of the C-hexagon of C₃B monolayer. Based on the charge density difference calculations, the electronic densities were depleted on the adsorbed Na metals. Thus, the adsorbed Na metals behave as charge donors. Contrary to the pure C₃B monolayer with semiconducting property, the Na-adsorbed systems represent metallic character. The considered SO₂ and SO₃ gas molecules were adsorbed on the metal site of Na-functionalized C₃B nanosheets through weak chemical bonds, which indicates the promising media for gas sensing and adsorption. The effects of van der Waals (vdW) interactions were taken into account for the adsorption of gas molecules on the considered C₃B sheets. Thus, our results showed that Na-functionalized C₃B sheet is a suitable material for gas sensing in the environment.

进行了密度泛函理论计算，以探索包括SO ₂和SO ₃在内的气体分子与Na官能化的C ₃ B单层的相互作用。首先，研究了Na吸附的C ₃ B单层的电子和几何性质，以寻找最稳定的基于金属官能化C ₃ B的系统。Na原子更喜欢C ₃ B单层的C六边形的中空位点。基于电荷密度差的计算，吸附的Na金属上的电子密度被耗尽。因此，吸附的Na金属充当电荷供体。与纯C ₃相反B具有半导体性质的单分子层，其Na吸附体系代表金属特征。所考虑的SO ₂和SO ₃气体分子通过弱化学键吸附在Na-官能化的C ₃ B纳米片的金属位点上，这表明有希望的气体传感和吸附介质。考虑到范德华力（vdW）相互作用的影响，考虑了气体分子在所考虑的C ₃ B板上的吸附。因此，我们的结果表明，Na-官能化的C ₃ B片是用于环境气体传感的合适材料。