Adsorption Properties of Metal Atom (Co, V, W, Zr)-Modified MoTe2 for CO, CH3CHO, and C6H6 Gases: A DFT Study

This study investigates the adsorption characteristics of the pristine MoTe2 monolayer and the metal atom (Co, V, W, Zr)-modified MoTe2 monolayer on the hazardous gases CO, CH3CHO, and C6H6 based on the density functional theory. The adsorption mechanism was studied from the perspectives of molecular density differences, band structures, molecular orbitals, and the density of states. Research analysis showed that the changes in conductivity caused by the adsorption of different gases on the substrate were significantly different, which can be used to prepare gas sensing materials with selective sensitivity for CO, CH3CHO, and C6H6. This study lays a reliable theoretical foundation for the gas sensing analysis of toxic and hazardous gases using metal atom-modified MoTe2 materials.