DFT based comparative study of pristine gCN and gCN-ZnO composite as a sensor for CO and CO2 gases

Abstract

• Graphitic carbon nitride and ZnO composite (gCN-ZnO) is reported for CO and CO 2 sensing. • CO and CO 2 shows strong interaction with gCN-ZnO composite as compare to pristine gCN. • Adsorption energy for gCN-ZNO is −11.03 eV and −16.61 eV for CO and CO 2 respectively. • The adsorption energy for gCN-ZnO composite are 8 times (CO) and 12 times more (CO 2 ) than pristine gCN. In the present study sensing behavior of pristine gCN and gCN-ZnO composite towards CO and CO 2 gases has been analyzed using DFT. Structural and electronic properties such as adsorption energy, band structure and density of states (DOS) have been investigated. The study reveals that the sensing performance of gCN is enhanced by incorporating ZnO and hence gCN-ZnO composite is a better material for CO and CO 2 gas sensing.