مشخصات پژوهش

First-principles calculations within density functional theory (DFT) were performed to investigate the interactions of NO and NO2 molecules with TiO2/MoS2 nanocomposites. Given the need to further comprehend the behavior of the NOx molecules positioned between the TiO2 nanoparticle and MoS2 monolayer, we have geometrically optimized the complex systems consisting of the NOx molecule oriented at appropriate positions between the nanoparticle and MoS2 monolayer. The structural properties such as bond lengths, bond angles, adsorption energies and Mulliken population analysis and the electronic properties including the density of states and molecular orbitals were also analyzed in detail. The results indicate that the interactions between NOx molecules and N-doped TiO2 in TiO2-N/MoS2 nanocomposites are stronger than those between gas molecules and undoped TiO2 in TiO2/MoS2 nanocomposites, which reveals that the N doping helps to strengthen the interaction of toxic gas molecules with hybrid TiO2/MoS2 nanocomposites. The N-doped TiO2/MoS2 nanocomposites have higher sensing capabilities than the undoped ones and the interaction of NOx molecules with N-doped nanocomposites is more favorable in energy than the interaction with undoped nanocomposites. Therefore, the obtained results also present a theoretical basis for the potential application of TiO2/MoS2 nanocomposite as an extremely sensitive gas sensor for NO and NO2 molecules.