Theoretical study on the adsorption of volatile organic compounds on MoSe2 surface

Understanding the adsorption mechanism of molecules on material surfaces, such as transition metal dichalcogenides, is of great significance for fully evaluating insights into phenomena and electronic properties on material surfaces. In this work, we conducted quantum chemical calculations to investigate the interaction between volatile organic compounds (VOC) and MoSe2 surface in detail.The SeH/C/O intermolecular interactions contribute to stable adsorption configurations.Results indicate that the process of molecules adsorbed onto MoSe 2 is evaluated as weak physical adsorption.The adsorption ability of molecules on MoSe 2 decreases in the order of C 3 H 7 OH>C 5 H 12 >C 2 H 3 CHO>H 3 COCH 3 >C 2 H 5 NH 2 .The atoms in molecules (AIM) and natural bond orbital (NBO) analyses reveal that the SeH/C/O intermolecular contacts are weak interactions and are non-covalent in nature.The obtained results indicate that the MoSe 2 monolayer has good sensitivity for volatile organic compounds.The recovery time for the MoSe 2 surface in the investigated systems is speedy after adsorption at room temperature.Therefore, monolayer MoSe is anticipated to be a promising candidate for sensing applications involving VOC.