Experimental study and theoretical modelling based on DFT of the elimination of ceftriaxone by an activated carbon synthesized from grape seeds waste.

ABSTRACT: An activated carbon (AC) developed from grape seeds waste was characterized using various physico-chemical techniques to assess its structural and textural properties, then used for the removal of ceftriaxone (CFTX), an emerging pollutant, from aqueous solutions. Batch adsorption experiments were conducted, coupled with a theoretical study based on DFT (density functional theory) study , performed at the B3LYP level with a 6-311G (d,p) base , in order to study molecular geometries, electronic properties and molecular electrostatic potentials, to clarify the adsorption mechanism of CFTX on AC. The results revealed that the prepared AC had a well-established porosity offering a large exchange surface. Adsorption studies revealed that kinetic data aligned well with the PSO model, while equili

SUBMITTER: Mabrouk S 

PROVIDER: S-EPMC12708880 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature