VBF MBenes as promising gas sensor and adsorbent toward CO, CO2, NO, and NO2

Abstract

MBenes have attracted wide interest because of their potential value the materials, chemistry, and physics domains. In this study, we investigated an VBF material, a member of the MBene family, for gas-sensing applications. The adsorption behavior of CO, CO2, NO, and NO2 molecules on perfect and transition metals (TM; Mn, Fe, Co, Ni)-doped VBF structures was examined using density-functional theory (DFT) calculations. The calculation results indicated that the pristine VBF structure has a weak adsorption capacity toward CO, CO2, NO, and NO2. Thus, introducing TM impurities significantly improved the sensitivity of the VBF substrate to CO, NO, and NO2 gases. Electron localization function (ELF) diagrams showed that the adsorption behaviors at this point are chemisorption. Moreover, the I-V curves showed that the Mn-doped VBF has a good sensitivity to the adsorption of NO molecules. The good sensitivity, suitable recovery time, and high stability indicate that the Mn-doped VBF is an ideal reusable gas sensor for NO molecules. In addition, after seven NO molecules were adsorbed on VBF-Fe and VBF-Co substrates, the systems still maintained a good adsorption capacity. Thus, Fe- and Co-doped VBF can be used to capture the toxic NO gas.