First-principles studies of the SCl₂ adsorption on the doped boron phosphide monolayer.

ABSTRACT:

Context

Sulfur dichloride (SCl₂) molecules form a harmful substance; however, it is widely used in the industry as insecticide and in organic synthesis. In contact with water, these molecules produce other toxic and corrosive gases. Therefore, it is important to remove them from the environment. In this work, we have studied the boron phosphide (BP) monolayer (ML) doped with metal atoms to be considered as a sensor material for the detection of sulfur dichloride (SCl₂) molecules. Studies are done by applying the density functional theory (DFT) according to the PWscf code of the Quantum ESPRESSO, using the projector-augmented-wave (PAW) method within the framework of the generalized gradient approximation (GGA) with the PBE parameterization. The results obtaine

SUBMITTER: Sosa AN 

PROVIDER: S-EPMC11890252 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature