Abstract In the framework of density functional theory approach, we have reported on the results of the adsorption of some small gas molecules on the Au- and Pt-adsorbed SnS2 monolayers. The changes in the electronic properties of SnS2 monolayers were evaluated upon introducing Pt and Au adatoms. For this purpose, we firstly assessed the atomic configurations, and electronic properties of Pt–SnS2 and Au–SnS2 systems, and then surveyed the gas molecules (COx, NOx, NH3) interaction with Pt–SnS2 and Au–SnS2 systems. The van der Waals (vdW) interactions were included to obtain the most stable geometrical structures of Pt- and Au-functionalized SnS2 monolayers with adsorbed gas molecules. By comparing the adsorption energies of Pt–SnS2 and Au–SnS2 systems towards gas detection with those of perfect ones, we found that the process is energetically stable on the Pt- and Au-adsorbed systems. The charge density difference plots also showed that the electronic properties of Pt- and Au-adsorbed SnS2 systems were influenced by gas adsorption. Our results demonstrated that the considered gas molecules were strongly chemisorbed on the Pt–SnS2 and Au–SnS2 systems, implying the potential of these metal embedded systems in the applications of sensing device for COx, NOx, and NH3 detection.

中文翻译：

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Pt和Au吸附对SnS2单层气敏性能的影响：DFT研究

摘要 在密度泛函理论方法的框架内，我们报道了一些小气体分子在吸附 Au 和 Pt 的 SnS2 单层上的吸附结果。在引入 Pt 和 Au 吸附原子后，评估了 SnS2 单层电子特性的变化。为此，我们首先评估了 Pt-SnS2 和 Au-SnS2 系统的原子构型和电子特性，然后调查了气体分子（COx、NOx、NH3）与 Pt-SnS2 和 Au-SnS2 系统的相互作用。包括范德华 (vdW) 相互作用以获得具有吸附气体分子的 Pt 和 Au 官能化 SnS2 单层的最稳定的几何结构。通过比较 Pt-SnS2 和 Au-SnS2 系统对气体检测的吸附能与完美系统的吸附能，我们发现该过程在 Pt 和 Au 吸附系统上是能量稳定的。电荷密度差异图还表明，吸附 Pt 和 Au 的 SnS2 系统的电子特性受气体吸附的影响。我们的结果表明，所考虑的气体分子强烈地化学吸附在 Pt-SnS2 和 Au-SnS2 系统上，这意味着这些金属嵌入系统在 COx、NOx 和 NH3 检测传感设备的应用中具有潜力。