To gain valuable insights into the applicability of Pd-decorated carbon nitride (C₃N) monolayer as chemical gas sensor for the detection of CH₄ and CO₂ molecules, we have explored the adsorption properties of Pd-C₃N nanosheets for detection of methane (CH₄) and carbon dioxide (CO₂) molecules. Firstly, the stability of Pd binding to the C₃N monolayer was probed based on the adsorption energy analysis. We found that the binding of Pd to the top of N site is the most preferred position for adsorption process. The results of CH₄ and CO₂ adsorption showed that Pd-decorated C₃N nanosheet possesses strong adsorption performance towards these gases, leading to the stable adsorption on the Pd site of Pd-C₃N monolayer through forming strong chemical bonds. Moreover, the band structure analyses indicated the semiconducting behavior for CH₄ and CO₂ adsorbed Pd-C₃N monolayers. Our DFT computations would be important to expound the strong sensing application of Pd-decorated C₃N systems as a novel nanomaterial for gas detection.

为了获得有价值的见解，以装饰Pd的氮化碳（C ₃ N）单层作为化学气体传感器来检测CH ₄和CO ₂分子，我们探索了Pd-C ₃ N纳米片的吸附性能。甲烷（CH ₄）和二氧化碳（CO ₂）分子。首先，基于吸附能分析，探讨了Pd与C ₃ N单层结合的稳定性。我们发现，Pd与N位点顶部的结合是吸附过程中最优选的位置。CH ₄和CO ₂吸附的结果表明，Pd修饰的C ₃N纳米片对这些气体具有很强的吸附性能，通过形成牢固的化学键使Pd-C ₃ N单层的Pd部位稳定吸附。此外，能带结构分析表明CH ₄和CO ₂吸附的Pd-C ₃ N单层的半导体行为。我们的DFT计算对于阐明Pd装饰的C ₃ N系统作为一种新颖的用于气体检测的纳米材料的强大传感应用将非常重要。