The Adsorption Study of Ethyl Benzene and Xylene Isomers on Pure and Doped Cadmium Oxide Nanosheets by DFT

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

Keywords:

Ethyl benzene , Xylene , Cadmium Oxide Nanosheet , Adsorption , DFT