Exploring the Potential of Two-dimensional Borospherene for Toxic Gas Sensing and Capture: A DFT Study

TL;DR

This study uses density functional theory to investigate 2D borospherenes' ability to detect and capture toxic gases, revealing strong interactions with NO, NH3, and SO2, and potential for environmental remediation.

Contribution

It demonstrates the potential of 2D borospherenes for toxic gas sensing and capture, highlighting their superior gas affinity and dual functionality through computational simulations.

Findings

Strong chemisorption of NO, NH3, and SO2 on 2D-B40

Significant work function shifts caused by gas adsorption

Spontaneous SO2 decomposition at room temperature

Abstract

Two-dimensional (2D) boron-based materials have gained increasing interest due to their exceptional physicochemical properties and potential technological applications. In this way, borospherenes, a 2D Boron-based fullerene-like lattice (2D-B40), are explored due to their potential for capturing and detecting toxic gases, such as CO, NO, NH3, and SO2. Therefore, density functional theory 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 (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 chi3-borophene, beta12-borophene, and B40 fullerene, 2D-B40 exhibits superior gas affinity, positioning it as a versatile platform for the detection and capture of toxic gases.