Adsorption of toxic and harmful gas NO2 and SO2 on TM (Fe, Co and Ni) modified ZrSe2 monolayer: A DFT study

Abstract

Based on density functional theory (DFT), the adsorption properties of ZrSe2 monolayer modified by transition metals (Fe, Co and Ni) to NO2 and SO2 of two harmful gases are predicted in this paper. The calculation results indicate that ZrSe2 monolayer modified by metal atom loading is more stable than that doped by metal atom. Therefore, the adsorption behavior of ZrSe2 modified by metal atom loading on two harmful gases is studied. The results demonstrate that the adsorption energy of ZrSe2 monolayer loaded with metal atoms can be significantly improved the adsorption energy of the system, and the chemical bond and charge transfer between metal atoms and gas molecules are generated, indicating a strong interaction between metal atoms and gas. Besides, NO2 gas adsorption on a substrate loaded with metal atoms is superior than that of SO2 gas. The Ni-ZrSe2 system is suitable for NO2 gas sensor, Fe-ZrSe2 system and Co-ZrSe2 system are suitable for SO2 gas sensor according to the comparison of work function and recovery time of different gas configurations. Taken together, this study will provide new directions and theoretical foundations for possible applications of (Fe, Co and Ni)-ZrSe2 monolayers in sensing and processing NO2 and SO2 gases.