DFT investigation of Ni(II) adsorption onto MA-DTPA/PVDF chelating membrane in the presence of coexistent cations and organic acids

► The MA-DTPA/PVDF chelating membrane was used to remove Ni(II). ► Effect of coexistent cations and organic acids on its adsorption was elucidated. ► Geometry, complexation energy and charges of the metal complexes were analyzed. ► The adsorption mechanism of Ni(II) by the chelating membrane was then revealed.