A first-principle investigation of NO2 adsorption behavior on Co, Rh, and Ir-embedded graphitic carbon nitride: Looking for highly sensitive gas sensor

First-principle calculations were performed to investigate the adsorption behavior of NO2 gas on the pristine graphitic carbon nitride (gCN) and transition metals (TM)-embedded gCN systems (TM = Co, Rh, and Ir elements) in order to explore the sensing capabilities of gCN systems as toxic gas sensor. The results of adsorption energy revealed that NO2 gas was physisorbed on the pristine gCN, whereas this gas was strongly chemisorbed on the...