Cadmium oxide (CdO) is one of the most excellent n-type metal oxide semiconductors that has favorable usage in the extensive fields as gas sensor, solar cell, catalyst, optoelectronic devices[1]. Volatile organic compounds (VOCs) are a significant group of air pollution in any urban and industrial zone[2]. Some of these compounds such as benzene (B) and toluene (T) are hazardous even at low concentration [3]. In this work, we investigate the adsorption energy of B and T on pure and M-doped (M= Zn, Cu, Ni, Co) CdO nanosheets (CdONS) by density functional theory. The results show that benzene and toluene molecules can be chemisorbed on pure CdONS with adsorption energy 81.79 and -95.46 kJ/mol, respectively. According to obtained results, doping of Zn and Cu atoms and toluene, whereas with Ni and Co atoms doping in oxygen substituted position, adsorption energy for benzene and toluene molecules is about -220 and -240 kJ/mol, respectively. So, NiOCdONS and CoOCdONS can be proposed as effective adsorbents for adsorption of benzene and toluene molecules.
