The surface functionalization of 2D materials provides the tunability of electronic structure as well as catalytic activity. In this study, we investigate the adsorption of various transition metal dioxide molecules (MO); i.e. TiO₂, VO₂, CrO₂, MnO₂, FeO₂, CoO₂, NiO₂, CuO₂, ZnO₂, on pristine MoS₂ monolayer by using first-principles spin-polarized density functional calculations. The binding of H₂O molecule on MO$+$MoS₂ system is also considered. We observe that MO molecules are adsorbed on MoS₂ surface with a slight reduction of the electronic bandgap of bare MoS₂. The interactions between the MoS₂ surface and molecules can be strong and the formation of chemisorption bonds is possible with binding energies between $\approx$1.2 and $\approx$2.2 eV. MO-adsorbed MoS₂ systems are all magnetic except for TiO₂, FeO₂, and ZnO₂ adsorptions. The nonmagnetic ZnO₂ $+$MoS₂ system displays a strong interaction yielding the largest charge transfer among the systems considered (2.07 $e^{-}$) and the shortest equilibrium bond length between the metal atom and sulphur. However, CuO₂ $+$MoS₂ is the most stable system energetically with 2.21 eV binding energy. H₂O molecule binds only to MoS₂ $+$TiO₂ structure with very tiny charge transfer from MoS₂ $+$TiO₂ to H₂O, while other systems result in negative binding energy. The results further reveal that metal oxides can be used to alter the electronic and magnetic nature of surfaces, even though weak van der Waals interactions occur between them.

二维材料的表面功能化提供了电子结构的可调性以及催化活性。在这项研究中，我们研究了各种过渡金属二氧化物分子 (MO) 的吸附；即TiO ₂、VO ₂、CrO ₂、MnO ₂、FeO ₂、CoO ₂、NiO ₂、CuO ₂、ZnO ₂，通过使用第一性原理自旋极化密度泛函计算在原始MoS ₂单层上。H ₂ O 分子与 MO 的结合$+$还考虑了MoS ₂系统。我们观察到 MO 分子吸附在 MoS ₂表面，裸 MoS ₂的电子带隙略有减小。MoS ₂表面和分子之间的相互作用可能很强，化学吸附键的形成是可能的，因为它们之间的结合能$\approx$1.2 和 $\approx$2.2 电子伏特。除了 TiO ₂、FeO ₂和 ZnO ₂吸附之外，MO 吸附的 MoS ₂系统都是磁性的。非磁性 ZnO ₂ $+$MoS ₂系统显示出强相互作用，在所考虑的系统之间产生最大的电荷转移 (2.07${\mathrm{电子}}^{-}$) 以及金属原子和硫之间的最短平衡键长。然而，CuO ₂ $+$MoS ₂是能量最稳定的系统，结合能为2.21 eV。H ₂ O 分子仅与 MoS ₂结合 $+$TiO ₂结构，从 MoS ₂转移非常微小的电荷 $+$TiO ₂到H ₂ O，而其他系统导致负结合能。结果进一步表明，金属氧化物可用于改变表面的电子和磁性质，即使它们之间发生微弱的范德华相互作用。