Substitutional Coinage Metals as Promising Defects for Adsorption and Detection of Gases on MoS₂ Monolayers: A Computational Approach.

ABSTRACT: Defective molybdenum disulfide (MoS₂) monolayers (MLs) modified with coinage metal atoms (Cu, Ag and Au) embedded in sulfur vacancies are studied at a dispersion-corrected density functional level. Atmospheric constituents (H₂, O₂ and N₂) and air pollutants (CO and NO), known as secondary greenhouse gases, are adsorbed on up to two atoms embedded into sulfur vacancies in MoS₂ MLs. The adsorption energies suggest that the NO (1.44 eV) and CO (1.24 eV) are chemisorbed more strongly than O₂ (1.07 eV) and N₂ (0.66 eV) on the ML with a cooper atom substituting for a sulfur atom. Therefore, the adsorption of N₂ and O₂ does not compete with NO or CO adsorption. Besides, NO adsorbed on embedded Cu cr

SUBMITTER: Gutierrez-Rodriguez J 

PROVIDER: S-EPMC10299679 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature