Sensing applications of graphitic carbon nitride (C6N8) for nitrogen oxides: A DFT study

Abstract The absorption properties of molecules NO x onto monolayered C 6 N 8 were investigated thoroughly with density functional theory. Detailed orbital, and reactivity analysis on C 6 N 8 monolayer have shown that NO 2 and NO were successfully adsorbed onto the C 6 N 8 monolayer with considerable amount of adsorption energy and charge transfer. The electric conductivity of the C 6 N 8 monolayer significantly increased due to the adsorption of the NO 2 and NO, resulting in the semiconducting behavior of the material being turned into conducting behavior. It has been established that the absorption rate of NO 2 and NO onto the C 6 N 8 monolayer is moderate, making their desorption fairly simple, indicating potential in terms of C 6 N 8 sensor’s reusability. Hence, C 6 N 8 monolayer could be a promising candidate for sensing NO and NO 2 , which can be validated through further experimental studies.