Adsorption Of Co2 And Ch4 Molecules On The Pd-Decorated C3n Based Sensors: A First-Principles Study

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 Pddecorated C3N systems as a novel nanomaterial for gas detection.