Surface Tailoring of MoS₂ Nanosheets with Substituted Aromatic Diazonium Salts for Gas Sensing: A DFT Study.

ABSTRACT: Two-dimensional (2D) nanomaterials are useful for building gas sensors owing to their desirable electronic and optical properties. However, they usually suffer from selectivity, because they cannot discriminate between gas molecules. Functionalization with organic molecules can be used to tailor their surfaces to recognize a specific family of compounds. In this study, solid-state density functional theory (DFT) was used to elucidate the functionalization of MoS₂ with substituted aromatic diazonium salts (R = -H, - CH₃, -CO₂H, -CHO, -OCH₃, and -NO₂). Results showed that chemical reaction with diazonium salts is favored to their physical adsorption (E _ads = -0.04 to -0.38 eV vs E _rxn = -1.47 to

SUBMITTER: Hajlaoui R 

PROVIDER: S-EPMC11391560 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature