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

Based on density functional theory (DFT), the adsorption properties of ZrSe 2 monolayer modified by transition metals (Fe, Co and Ni) to NO 2 and SO 2 of two harmful gases are predicted in this paper. The calculation results indicate that ZrSe 2 monolayer modified by metal atom loading is more stable than that doped by metal atom. Therefore, the adsorption behavior of ZrSe 2 modified by metal atom loading on two harmful gases is studied. The results demonstrate that the adsorption energy of ZrSe 2 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, NO 2 gas adsorption on a substrate loaded with metal atoms is superior than that of SO 2 gas. The Ni-ZrSe 2 system is suitable for NO 2 gas sensor, Fe-ZrSe 2 system and Co-ZrSe 2 system are suitable for SO 2 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)-ZrSe 2 monolayers in sensing and processing NO 2 and SO 2 gases.