Ethylbenzene adsorption on pristine, doped and vacancy-defective Ti2C nanosheets: A DFT study

Abstract

The optimized atomic structures, energetics and electronic structures of ethylbenzene adsorption systems on pristine, doped and vacancy-defective Ti₂C nanosheets respectively have been investigated using first-principles method based on density functional theory to explore their potential ethylbenzene adsorption and detection capabilities. It is found that various vacancy defects improve the ethylbenzene adsorption energies of Ti₂C nanosheet. While, the adsorption behavior of ethylbenzene molecule on doped Ti₂C nanosheet varies with the difference of doping atoms. Among them, the Si-doped and Mn-doped Ti₂C respectively show good adsorption potential. Charge transfer mechanisms between ethylbenzene and various Ti₂C nanosheets have been studied through the Bader charge and differential charge density analysis to explore the deep origin of the underlying electronic structure changes. This theoretical work is proposed to predict the adsorption and sensing potential of various Ti₂C nanosheets towards ethylbenzene (a kind of gas marker for lung cancer) and would help to guide experimentalists to develop better Ti₂C-based 2-D materials for gas detection applications in the future.