Enhancement of CO2 and CH4 sensing performance on Ni and Pt doped BN: a first-principles study

The selection of sensor materials for greenhouse gases such as CO2 and CH4 is key to achieving accurate monitoring. Hexagonal boron nitride (h-BN) is a promising sensor material, but pure BN exhibits poor sensing performance for CO2 and CH4. Doping with metals is an effective method to enhance its sensing performance. In this study, the adsorption energy, charge transfer, differential charge density, density of states, partial density of states, weak interactions, electronic localization function, and desorption time at different temperatures are calculated based on first-principles. The sensing performance of pure BN and Pt- and Ni-doped BN for CO2 and CH4 is evaluated from the perspectives of both adsorption performance and desorption time. The results show that pure BN is unlikely to adsorb CO2 and CH4 effectively, with adsorption energies of − 0.201 eV and − 0.127 eV, respectively. After BN is doped with Pt and Ni atoms, the adsorption performance for CO2 and CH4 is increased by more than five times. Significant charge transfer and bonding interactions are observed during the adsorption process, exhibiting chemisorption. Moreover, Pt-BN exhibits ideal desorption times with CH4 around 400 K. The findings of this study provide a comprehensive theoretical foundation for the use of Pt\Ni-doped BN as greenhouse gas sensors, enabling accurate monitoring of greenhouse gases.