{Reference Type}: Journal Article {Title}: A novel magnetic Fe3O4/cellulose nanofiber/polyethyleneimine/thiol-modified montmorillonite aerogel for efficient removal of heavy metal ions: Adsorption behavior and mechanism study. {Author}: Yuan M;Liu D;Shang S;Song Z;You Q;Huang L;Cui S; {Journal}: Int J Biol Macromol {Volume}: 253 {Issue}: 0 {Year}: 2023 Dec 31 {Factor}: 8.025 {DOI}: 10.1016/j.ijbiomac.2023.126634 {Abstract}: To efficiently remove heavy metals from wastewater, designing an adsorbent with high adsorption capacity and ease of recovery is necessary. This paper presents a novel magnetic hybridized aerogel, Fe3O4/cellulose nanofiber/polyethyleneimine/thiol-modified montmorillonite (Fe3O4/CNF/PEI/SHMMT), and explores its adsorption performance and mechanism for Pb2+, Cu2+, and Cd2+ in aqueous solutions. The hybrid aerogel has a slit-like porous structure and numerous exposed active sites, which facilitates the uptake of metal ions by adsorption. Pb2+, Cu2+, and Cd2+ adsorption by the hybridized aerogel followed the second-order kinetics and the Langmuir isotherm model, the maximum adsorption of Pb2+, Cu2+, and Cd2+ at 25 °C, pH = 6, 800 mg/L was 429.18, 381.68 and 299.40 mg/g, respectively. The adsorption process was primarily attributed to monolayer chemical adsorption, a spontaneous heat-absorption reaction. FTIR, XPS and DFT studies confirmed that the adsorption mechanisms of Fe3O4/CNF/PEI/SHMMT on Pb2+, Cu2+, and Cd2+ were mainly chelation, coordination, and ion exchange. The lowest adsorption energy of Pb2+ on the hybrid aerogel was calculated to be -2.37 Ha by DFT, which indicates that the sample has higher adsorption affinity and preferential selectivity for Pb2+. After 5 cycles, the adsorption efficiency of the aerogel was still >85 %. The incorporation of Fe3O4 improved the mechanical properties of the aerogel. The Fe3O4/CNF/PEI/SHMMT has fast magnetic responsiveness, and it is easy to be separated and recovered after adsorption, which is a promising potential for the treatment of heavy metal ions.