Nitrogen dioxide (${\text{NO}}_2$) is a chemical compound produced in large amounts as a byproduct of combustion in vehicles and industrial processes. In its gas form, it is harmful to both human health and the environment causing acid rain, greenhouse effects, and a variety of respiratory symptoms. Hence, significant effort has been put into its detection and removal including studies on low-dimensional layered materials. Those have shown that molecules of $\mathrm{N}{\mathrm{O}}_2$ have a good affinity for surfaces of molybdenum disulfide (${\text{MoS}}_2$). This allows for $\mathrm{N}{\mathrm{O}}_2$ detection, however, the interaction is too weak for its effective accumulation or subsequent catalysis. Consequently, this work investigates, employing density functional theory, doping of $\mathrm{M}\mathrm{o}{\mathrm{S}}_2$ for enhanced $\mathrm{N}{\mathrm{O}}_2$ adsorption, and the extent to which it affects the molecule. The results show that the strength of molecule-substrate interaction depends on the changes in the orbital population of the dopant. This results in different adsorption configurations with varying energies and molecule-substrate charge transfers. The changes allow Cl-$\mathrm{M}\mathrm{o}{\mathrm{S}}_2$ to be more suitable for detection, and Ge-$\mathrm{M}\mathrm{o}{\mathrm{S}}_2$ accumulation of $\mathrm{N}{\mathrm{O}}_2$. Also, due to the interaction strength, the Si and P doped monolayers facilitate dissociation of $\mathrm{N}{\mathrm{O}}_2$ into NO. Thus, tuning the potential of $\mathrm{M}\mathrm{o}{\mathrm{S}}_2$ for surface catalysis.

二氧化氮 （${\text{不}}_2$)是一种在车辆和工业过程中作为燃烧副产品而大量产生的化合物。其气体形式对人类健康和环境都有害，会导致酸雨、温室效应和各种呼吸道症状。因此，已经在其检测和去除方面投入了大量精力，包括对低维层状材料的研究。那些表明分子$\mathrm{N}{\mathrm{哦}}_2$ 对二硫化钼表面有良好的亲和力（${\text{硫化钼}}_2$）。这允许$\mathrm{N}{\mathrm{哦}}_2$然而，这种相互作用对于其有效积累或随后的催化作用来说太弱了。因此，这项工作调查，采用密度泛函理论，掺杂$\mathrm{米}\mathrm{○}{\mathrm{秒}}_2$ 为增强 $\mathrm{N}{\mathrm{哦}}_2$吸附，以及它对分子的影响程度。结果表明，分子-基材相互作用的强度取决于掺杂剂轨道布居的变化。这导致具有不同能量和分子-底物电荷转移的不同吸附配置。这些变化允许 Cl-$\mathrm{米}\mathrm{○}{\mathrm{秒}}_2$ 更适合检测，Ge-$\mathrm{米}\mathrm{○}{\mathrm{秒}}_2$ 积累 $\mathrm{N}{\mathrm{哦}}_2$. 此外，由于相互作用强度，Si 和 P 掺杂的单层促进了$\mathrm{N}{\mathrm{哦}}_2$成 NO。因此，调整潜力$\mathrm{米}\mathrm{○}{\mathrm{秒}}_2$ 用于表面催化。