DFT Investigation of Two-Dimensional Borospherene for Sensing and Capture of Toxic Gases

Two-dimensional (2D) boron-based materials have gained increasing interest due to their exceptional physicochemical properties and potential technological applications. In this way, borospherene, a 2D Boron-based fullerene-like lattice (2D–B40), is explored due to its potential for capturing and detecting toxic gases, such as CO, NO, NH3, and SO2. Therefore, density functional theory (DFT) simulations were carried out to explore the adsorption energy and the distinct interaction regimes, where CO exhibits weak physisorption (−0.16 eV), while NO (−2.24 eV), NH3 (−1.47 eV), and SO2 (−1.51 eV) undergo strong chemisorption. Bader charge analysis reveals significant electron donation from 2D–B40 to NO and electron acceptance from SO2. These interactions cause measurable shifts in work function, with SO2 producing the most significant modulation (ΔΦ = +14.6%). Remarkably, ab initio molecular dynamics simulations (AIMD) reveal spontaneous SO2 decomposition at room temperature, indicating dual functionality for both sensing and environmental remediation. Compared to other boron-based materials, such as χ3-borophene, β12-borophene, and B40 fullerene, 2D–B40 exhibits superior gas affinity, positioning it as a versatile platform for the detection and capture of toxic gases. Our findings therefore contribute to the advancement of research on low-dimensional boron-based materials aimed at multifunctional applications.