The adsorptions of noble metals including Pd, Pt and Au atoms on the MoSe₂ monolayers were explored using the density functional theory calculations. The results of the adsorption energies indicated that all Pd, Pt and Au adsorbed MoSe₂ monolayers are energetically stable. Based on band structure calculations, all the noble metal adsorbed MoSe₂ systems showed semiconductor feature. The smallest stability occurs in Au adsorption to the surface, whereas the highest stability corresponds to the Pt adsorption with the TM-Se bond length being lower than that of Au adsorption system. Au-adsorbed MoSe₂ monolayer revealed magnetism, while Pd- and Pt-adsorbed monolayers possess nonmagnetic nature. The adsorption configurations of CO, CO₂, NO, and NH₃ molecules on the Pt-adsorbed MoSe₂ monolayers were also examined in this work. These gas molecules ae weakly physisorbed on the pure MoSe₂ monolayer, while on the Pt-adsorbed one, the gas molecules were strongly chemisorbed. The nature of covalent interaction between the gases and Pt-adsorbed system can be also verified by large overlaps in the density of states plots.

利用密度泛函理论计算，研究了MoSe ₂单层上贵金属（包括Pd，Pt和Au原子）的吸附。吸附能的结果表明，所有Pd，Pt和Au吸附的MoSe ₂单层在能量上都是稳定的。根据能带结构计算，所有贵金属吸附的MoSe ₂系统均表现出半导体特性。最小的稳定性发生在表面的Au吸附上，而最高的稳定性对应于Pt吸附，TM-Se键长小于Au吸附体系。Au吸附的MoSe ₂单层显示出磁性，而Pd和Pt吸附的单层具有非磁性。CO，CO的吸附构型在这项工作中，还检查了Pt吸附的MoSe ₂单层上的₂，NO和NH ₃分子。这些气体分子在纯MoSe ₂单层上微弱吸收，而在Pt吸附的单层上，气体分子被强烈化学吸附。气体与Pt吸附系统之间共价相互作用的性质也可以通过状态图密度的大重叠来验证。