Chemisorption of atrazine and diuron molecules on ?-arsenene nanosheet- a first-principles study

The pnictogen monolayers are the emerging field in this decade towards environmental remediation. Concerning the same, gamma-arsenene nanosheets (gamma-AsNS) are studied for their structural stability, electronic properties via density functional theory framework. The adsorption of herbicides, such as atrazine, and diuron on gamma-AsNS under aqueous conditions are studied. The stable structure of gamma-AsNS possesses band gap energy of 0.487 eV. Among the studied orientations for each contaminant, the orientation of the diuron on parallel site of gamma-AsNS obtained the highest adsorption energy,-5.183 eV and the Bader-charge transfer was 0.207 e. The presence of heteroatoms and lone pairs of electrons on the nitrogen contributed to the intermolecular interactions along with n-n stacking between herbicide molecules and gamma-AsNS. The results support that gamma-AsNS are prominently adsorbing substrates for atrazine and diuron molecules in the aqueous environment.

Automated summary

In this study, the structural stability and electronic properties of gamma-arsenene nanosheets (gamma-AsNS) were investigated using density functional theory. The adsorption of herbicides, atrazine and diuron, on gamma-AsNS under aqueous conditions was studied. The results demonstrate that gamma-AsNS are highly adsorbent substrates for atrazine and diuron molecules in the water environment.