A first-principles DFT study on the adsorption behaviour of CO, CO2, and O3 on pristine B24N24 and silicon-decorated B24N24 nanosheet

Abstract

Using first-principles within density functional (DFT) theory, adsorption of CO, CO2, and O3 gas molecules on pristine B24N24 (BN) and Silicon-decorated B24N24 (SiBN) nanosheets has been investigated. Adsorption energies, Mulliken charge, dipole moments, and global indicies are estimated to predict the adsorption behavior of CO, CO2, and O3 by using DFT method at 6-31 G (d, p)/B3LYP level. After silicon doping, unlike CO and CO2, sensing performance improves for the case of O3. The findings reveal that the interaction between O3 and SiBN is stronger than that between O3 and bare BN, suggesting that silicon helps to strengthen the interaction of O3 molecule with BN nanosheet. DFT calculations clearly indicate that the Si-doped BN nanosheet would be a promising O3 gas sensor. To prove the successful interactions among the adsorbents (BN and SiBN) and adsorbates (CO, CO2, and O3), the UV-vis spectra have been analyzed for every system where both the blue shift and red shift have been confirmed. Finally, it can be said that pristine BN nanosheet is a better sensor than SiBN for CO, CO2 gas molecules while SiBN is better for O3 molecules.