In recent years, identification and detection of compounds such as ethyl benzene and xylene have received a great attention owing to their destructive effects on environmental air and human health[1]. Among semiconducting metal oxides, cadmium oxide (CdO) has attracted more attention owing to their remarkable properties and wide applications in various fields such as gas sensor, catalyst, optoelectronic devices and solar cell [2,3]. In this study, the adsorption of ethyl benzene, ortho xylene, meta xylene and para xylene on pure and M-doped (M= Zn, Cu. Ni, Co) CdO nanosheets (CdONS) were performed using density functional theory. The results show that these molecules can be chemisorbed on pure CdONS but doping of nickel and cobalt atoms in oxygen substituted position increase the adsorption energy, significantly. Also, charge transfer and electron density scheme confirm strong adsorption of these molecules on NiOCdONS and CoOCdONS. So, doped CdO nanosheets with Ni and Co can be proposed as suitable adsorbent for these molecules.
