The first-principles study was utilized to study the adsorption behavior of the toxic gases (CO, COS, NO, NO₂, NH₃, and SO₂) on the Fe-decorated antimonene (Sb) monolayer. Antimonene is extensively researched for use in many applications because of its amazing features. The adsorption of gases on the Fe-decorated Sb monolayer showed that it is energetically favorable. CO, COS, NO, and NO₂ gases showed chemisorption behavior while NH₃ and SO₂ showed physisorption. The decoration of Fe on Sb changed its semiconducting behavior to metallic. The higher adsorption energy values (-2.35 eV, −2.31 eV, −3.69 eV, −2.19 eV, −0.24 eV, and −1.54 eV) of the gases (CO, COS, NO, NO₂, NH₃, and SO₂) on Fe-decorated Sb concluded that the material is preferable than Pure Sb. Strong hybridization was seen between the d-orbital of Fe-decorated Sb and the gas molecules in the valance band resulting in improved electronic properties. Structural properties, adsorption analysis, transfer of charge, the density of states (DOS), and analysis of frequency shift, transmission, and recovery time were investigated in detail. All the gases showed a small desorption time except NO while studying the recovery time analysis and suggested that the material appeared as a reversible sensor.

第一性原理研究用于研究有毒气体（CO、COS、NO、NO ₂、NH ₃和 SO ₂）在 Fe 装饰的锑烯 (Sb) 单层上的吸附行为。由于其惊人的特性，锑烯被广泛研究用于许多应用。气体在 Fe 装饰的 Sb 单层上的吸附表明它在能量上是有利的。CO、COS、NO和NO ₂气体表现出化学吸附行为，而NH ₃和SO ₂表现出物理吸附行为。Fe在Sb上的修饰使其半导体行为变为金属行为。气体（CO、COS、NO、NO ₂, NH ₃和 SO ₂ ) 在 Fe 修饰的 Sb 上得出结论，该材料比纯 Sb 更可取。在 Fe 修饰的 Sb 的 d 轨道与价带中的气体分子之间观察到强杂化，从而改善了电子特性。详细研究了结构特性、吸附分析、电荷转移、态密度 (DOS) 以及频移分析、传输和恢复时间。在研究恢复时间分析时，除 NO 外，所有气体都显示出较小的解吸时间，表明该材料作为可逆传感器出现。