The Adsorption Investigation of Benzene and Toluene Molecules on Pure and M-doped (M= Zn, Cu, Ni, Co) Cadmium Oxide Nanosheets

Cadmium oxide (CdO) is one of the most excellent n-type metal oxide semiconductors thathas favorable usage in the extensive fields as gas sensor, solar cell, catalyst, optoelectronicdevices[1]. Volatile organic compounds (VOCs) are a significant group of air pollution in anyurban and industrial zone[2]. Some of these compounds such as benzene (B) and toluene (T) arehazardous 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 thatbenzene 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 atomsin cadmium substituted position donʼt have considerable effects on adsorption energy of benzeneand toluene, whereas with Ni and Co atoms doping in oxygen substituted position, adsorptionenergy 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 benzeneand toluene molecules.

Keywords:

Benzene , Toluene , Cadmium Oxide Nanosheet , Adsorption , DFT