Insight into the adsorption of chloramphenicol on a vermiculite surface

Highlights: • Strong electrostatic interactions and hydrogen bonds play a pivotal role in stabilization of the configurations of chloramphenicol on the surface of vermiculite. • The adsorption of chloramphenicol on vermiculite surface is a strong chemisorption process. • Vermiculite can be regarded as a efficient and low cost material in the removal of antibiotic molecules. Four stable configurations were found upon adsorption of the chloramphenicol on a period slab model of the vermiculite surface, using the PBE and C09-vdW functionals in a projector-augmented wave (PAW) method approach. The adsorption is a strong chemisorption process, characterized by an adsorption energy of −106.5 kcal mol⁻¹ at the most stable configuration. Stability of configurations contributed mainly by Mg⋯O/Cl attractive electrostatic interactions and C/OH⋯O hydrogen bonds. It is remarkable that the vermiculite is found to be a solid material with good potential to be used for adsorption and consequent removal of this type of antibiotic drugs.