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

High Resolution Image Download MS PowerPoint Slide 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–B 40 ), is explored due to its potential for capturing and detecting toxic gases, such as CO, NO, NH 3, and SO 2 . 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), NH 3 (−1.47 eV), and SO 2 (−1.51 eV) undergo strong chemisorption. Bader charge analysis reveals significant electron donation from 2D–B 40 to NO and electron acceptance from SO 2 . These interactions cause measurable shifts in work function, with SO 2 producing the most significant modulation (ΔΦ = +14.6%). Remarkably, ab initio molecular dynamics simulations (AIMD) reveal spontaneous SO 2 decomposition at room temperature, indicating dual functionality for both sensing and environmental remediation. Compared to other boron-based materials, such as χ 3 -borophene, β 12 -borophene, and B 40 fullerene, 2D–B 40 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.