Abstract:
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 Psite 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.
