Adsorption of benzene and toluene molecules on surface of pure and doped cadmium oxide nanosheets: A computational investigation

Abstract

In this study, the electronic and structural properties of pure and M-doped (M = Zn, Cu, Ni, Co) cadmium oxide nanosheets (CdONS) were investigated using density functional theory. Also the adsorption of benzene and toluene molecules on these nanosheets are studied. 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 in cadmium substituted position don’t have considerable effects on adsorption energy of benzene and toluene (−70 and −85 kJ/mol, respectively), 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, doped CdONS with Ni and Co atoms can be proposed as proper adsorbents for adsorption of benzene and toluene molecules.