Dissociation of air pollutants on the uniform surface of pentagonal BeP2

Highlights: • Adsorption of noxious gas molecules on a pentagonal BeP₂ have been studied. • CO, CO₂, N₂, NH₃, NO, and NO₂ are physisorbed and O₂ is chemisorbed. • The chemisorption of O₂ gas molecules creates band-gap at the Dirac point (0.22 eV). • The BeP₂-based sensor has low and moderate sensitivity to CO, N₂, and O₂ molecules. • BeP₂ has a higher reactivity for atoms and molecules adsorption than graphene. In this present work, the investigation was carried out using density functional theory (DFT) for the dissociation of noxious gas molecules such as carbon and nitrogen-based molecules (CO, CO₂, N₂, NH₃, NO, and NO₂) on a pentagonal two-dimensional beryllium diphosphide (BeP₂). The pentagonal BeP₂ monolayer has a similar band structure as graphene. Here, some carbon and nitrogen-based noxious gases such as CO, CO₂, N₂, NH₃, NO, and NO₂ with Van der Waals (vdW) interaction behave like physisorbed, while strong covalent (Be-O) interactions of O₂ on BeP₂ formed chemisorption. Due to the chemisorption of O₂ gas molecules, the bandgap at Dirac point at P-site on BeP₂ opens. While CO, CO₂, N₂, NO, and NO₂ are dissociated at the C-site, only CO, N₂, and NO are dissociated at the P-site. Beryllium diphosphide's band-gap shifts resulting from interactions with CO, N₂, and O₂ molecules are just 6%, 12.1%, and 22.2%, respectively, meaning that the BeP₂ material has a moderate and high sensitivity towards CO, N₂, and O₂ molecules. BeP₂ appears to be a potential catalyst for the dissociation of CO, CO₂, N₂, NO, NO₂, and O₂ gas molecules, which is even more interesting.