DFT investigation of dye adsorption on pristine and doped graphdiyne: toward efficient removal of disperse yellow 3 from wastewater.

ABSTRACT: The persistence of industrial dyes such as Disperse Yellow 3 (DY3) dye in wastewater remains an environmental concern due to their chemical stability and toxicity. Graphdiyne (GDY), a two-dimensional (2D) carbon-based material, offers a promising platform for adsorption owing to its porous structure and extended π-conjugation. However, its pristine-GDY form exhibits limited binding performance. To enhance its interaction with pollutants, silicon (Si) and germanium (Ge) doping were introduced. This study employs Density Functional Theory (DFT) to examine the adsorption behavior of DY3 dye on pristine, Si-doped, and Ge-doped GDY under both vacuum and aqueous conditions. Four optimized configurations which are parallel, side-parallel, carbonyl-linked, and carbon-linked were analyzed in both p

SUBMITTER: Aboelnga MM 

PROVIDER: S-EPMC12507051 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature