Selective adsorption of Pb²⁺ and Cu²⁺ on amino-modified attapulgite: Kinetic, thermal dynamic and DFT studies

Amino-modified attapulgite (M-ATP) was prepared to remove Pb²⁺ and Cu²⁺ from the aqueous solution. Fourier transform infrared spectroscopy (FT-IR) spectrums and X-ray powder diffraction (XRD) patterns revealed that a new Si-O-Si bond formed after modification. The result indicates that the graft reaction of ATP occurred at Si-O (2 0 0) tetrahedron crystal face. No matter whether in a single or binary heavy metal ion system, the adsorption experiments displayed that the equilibrium adsorption capacity of M-ATP towards Pb²⁺ was much higher than Cu²⁺, which indicated M-ATP more readily adsorbs the Pb²⁺. The selective adsorption mechanism of Pb²⁺ and Cu²⁺ on modified attapulgite was studied by density functional theory (DFT). The E_ads of Pb (- 2.01 eV) adsorbed on M-ATP is lower than Cu (- 1.79 eV) through the DFT calculation of adsorption energy (E_ads), which indicate that the Pb²⁺ adsorbed on M-ATP is more stable than Cu²⁺. Both adsorption experiments and theoretical calculations revealed that due to the stability of Pb²⁺ adsorption on M-ATP, Pb²⁺ is more readily adsorbed by M-ATP, and it is difficult for Cu²⁺ to exchange Pb²⁺ from M-ATP.