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

Abstract

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 Se‧‧‧H/C/O intermolecular interactions contribute to stable adsorption configurations. Results indicate that the process of molecules adsorbed onto MoSe₂ is evaluated as weak physical adsorption. The adsorption ability of molecules on MoSe₂ decreases in the order of C₃H₇OH>C₅H₁₂>C₂H₃CHO>H₃COCH₃>C₂H₅NH₂. The atoms in molecules (AIM) and natural bond orbital (NBO) analyses reveal that the Se‧‧‧H/C/O intermolecular contacts are weak interactions and are non-covalent in nature. The obtained results indicate that the MoSe₂ monolayer has good sensitivity for volatile organic compounds. Therecovery time for the MoSe₂ surface in the investigated systems is speedy after adsorption at room temperature. Therefore, monolayer MoSe₂ is anticipated to be a promising candidate for sensing applications involving VOC.