In this study, metal oxides (CuO, Ag₂O, In₂O₃) modified MoTe₂ were selected to investigate its adsorption and detection properties for three typical industrial toxic gases (NH₃, C₂H₂, NO). Reaction mechanism is reported in terms of adsorption energy, energy band, charge density difference (CDD), density of states (DOS), and molecular orbit based on the first-principles density functional theory (DFT). And the practical application possibility is further explored in conjunction with desorption performance. According to the results, both CuO and Ag₂O modified MoTe₂ well upgrade the adsorption performance of the three gases to mostly intense chemisorption, while a remained level of physical adsorption performance in In₂O₃-MoTe₂. The E_ads of NH₃ and C₂H₂ on CuO-MoTe₂ monolayer are −1.302 eV and −1.110 eV, and a profitable desorption in quite short time can be achieved after artificial heating, making CuO-MoTe₂ a suitable recyclable heater-type sensor for NH₃ and C₂H₂. For the Ag₂O-MoTe₂ monolayer, its striking E_ads (−2.480 eV) for C₂H₂ is about 10 times of the original with a hard desorption even in high-temperature environments, making it possible to be applied as a dedicated scavenger for C₂H₂. Moreover, its E_ads (−3.028 eV) about 2.6 times higher for NO enables it to be a reliable NO adsorbent that can be employed at room temperature.

本研究选用金属氧化物（CuO、Ag ₂ O、In ₂ O ₃）修饰的MoTe ₂，考察其对三种典型工业有毒气体（NH ₃、C ₂ H ₂、NO）的吸附和检测性能。基于第一性原理密度泛函理论 (DFT)，在吸附能、能带、电荷密度差 (CDD)、态密度 (DOS) 和分子轨道方面报告了反应机理。并结合解吸性能进一步探索实际应用的可能性。结果表明，CuO和Ag ₂ O均对MoTe _{2进行了修饰}很好地将三种气体的吸附性能提升到主要是强烈的化学吸附，而In ₂ O ₃ -MoTe ₂的物理吸附性能保持水平。NH ₃和C ₂ H ₂在CuO-MoTe ₂单分子层上的E ads 为-1.302 eV和-1.110 eV，人工加热后可在很短的时间内实现有利的脱附，使CuO-MoTe 2_成为合适_的可回收加热器NH ₃和C ₂ H ₂型传感器。对于 Ag ₂ O-MoTe ₂单层，其显着的E_{C 2} H _2的ads (-2.480 eV)约为原来的10倍，即使在高温环境下也难以脱附，可作为C ₂ H ₂的专用清除剂应用。此外，其_Eads (-3.028 eV) 比 NO 高约 2.6 倍，使其成为可在室温下使用的可靠 NO 吸附剂。