Weiyin Li, Hao Feng
The interaction of ozone (O3) molecules with MoS2 monolayers modified by different Cun (n = 1–3) clusters were investigated using density functional theory (DFT). The computational results demonstrated that Cun (n = 1–3) clusters modified substrates can achieve stable and effective adsorption toward O3 molecules. Correspondingly, the calculated adsorption energies of O3 on Cu1-MoS2, Cu2-MoS2 and Cu3-MoS2 are −2.883 eV, −2.371 eV and −2.781 eV respectively, revealing distinct differences in adsorption strength among different modification systems. The absolute values of the adsorption energies of O3 on the three adsorption structures are all very large. The Cu1-MoS2 system has the largest adsorption energy for O3, exhibiting the strongest interaction with O3 molecules and an extremely strong ability to capture and fix O3, the adsorption energy of Cu2-MoS2 is the lowest among the three configurations, showing relatively moderate adsorption for O3 and moderate interface interaction strength, the adsorption energy of Cu3-MoS2 is between that of Cu1 and Cu2, with intermediate adsorption strength and charge transfer, providing O3 capture ability better than Cu2 but weaker than Cu1. These distinct adsorption energy differences reveal that Cu cluster modified MoS2 materials possess favorable adsorption performance toward O3. Through comprehensive first-principles calculations, this study fully clarifies the interaction mechanism between O3 and Cun (n = 1–3) clusters modified MoS2, proving that such composite structures are highly suitable for practical O3 sensing applications. The research findings not only deepen the fundamental understanding of cluster modification regulation mechanism, but also provide reliable theoretical basis and constructive design ideas for developing high-efficiency two-dimensional gas sensing materials and promoting the practical development of related functional sensing devices.