Borophene sheets as potential candidates for the detection and removal of harmful gas molecules

The synthesis of graphene marked the beginning of a new era for two-dimensional materials, celebrated for their exceptional properties and wide-ranging applications. Among the emerging mono-elemental Xenes family, borophene – composed entirely of boron atoms – stands out due to its exotic bonding states, which give rise to diverse polymorphs and versatile applications. This study focuses on three distinct borophene structures: the buckled hexagonal, the $\alpha$-sheet, and the honeycomb-like forms, each characterized by unique boron densities. Their potential for detecting and capturing five harmful gas molecules (CO, CO${}_2$, NO, NO${}_2$, and NH${}_3$) is thoroughly assessed. The novelty of this work lies in analyzing the interactions between these gases and the well-known $\alpha$-sheet and honeycomb-like borophene, while using the buckled form as a reference. The results indicate that borophene holds significant promise for applications in hazardous gas sensing and removal.