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Developing a 3D material to support α-Fe 2 O 3 nanorods to improve their adsorption performance for Congo Red (CR) is a major challenge. Herein, a novel 3D composite adsorbent was designed, where 2D material Ti 3 C 2 MX and CoFe-LDH stacked on top of each other as the support material of α-Fe 2 O 3 nanorods (α-Fe 2 O 3 @LDH@MX). The specific surface area of the α-Fe 2 O 3 @LDH@MX was increased by 2 times (101.28 m2/g) than original CoFe-LDH@MX, thus more favorable for capturing CR (698.25 mg/g). The results of kinetic studies demonstrate that the effective 3D composite structure enables unhindered movement of CR within the α-Fe 2 O 3 @LDH@MX. The Langmuir model can accurately describe the adsorption process of CR on the α-Fe 2 O 3 @LDH@MX, which means that the process belongs to monomolecular layer chemisorption. Molecular dynamics simulations revealed that the α-Fe 2 O 3 interface primarily interacts with oxygen within the -SO 3 group, achieving an adsorption energy up to E in teraction = −20,375.89 kcal/mol. The results of XPS analysis further revealed that interaction between Fe and O achieved the removal of CR. In this paper, the enhancement of α-Fe 2 O 3 adsorption performance has been successfully achieved through innovative structural design. This significantly advances its potential applications and offers new insights for future material design. [Display omitted] • 3D support improves the exposure of α-Fe 2 O 3 nanorod active sites and promotes rapid response to Congo red. • α-Fe 2 O 3 @LDH@MX has outstanding adsorption capacity for Congo red and excellent anti-interference ability. • Quantum chemistry and molecular dynamics simulations were used to provide in-depth insights into the adsorption mechanism. [ABSTRACT FROM AUTHOR]

Highly efficient multifunctional adsorbent successfully realizes the removal of Cr ions from wastewater. The adsorbent is easily separated from the water to avoid secondary pollution. [Display omitted] • A novel 3D multifunctional composite magnetic adsorbent material has been successfully synthesized and applied for the removal of Cr(VI) from solution. • The composite adsorbent enables efficient capture and reduction of Cr(VI) under full light exclusion conditions. • The exceptional recyclability mitigates the issue of secondary contamination from the adsorbent. Designing a magnetic adsorbent material that is both reducible and has strong adsorption properties is significant in reducing Cr(VI) ion pollution. Herein, a 3D multifunctional composite adsorbent for Cr(VI) ions was obtained by using Fe 3 O 4 surface-arrayed magnesium iron layered double hydroxides (Mg/Fe-LDH) micro sheets as a substrate with in situ growth of Cu 2 O nanoparticles (Cu 2 O NPs) on their surfaces. Under dark conditions, adsorption capacity of the Cu 2 O@LDH@Fe 3 O 4 for Cr(VI) was up to 218.82 mg·g−1, surpassing that of Cu 2 O, Mg/Fe-LDH@Fe 3 O 4 , and Mg/Fe-LDH by factors of 1.39, 4.41, and 8.32 respectively. Surprisingly, the removal of Cr(VI) was as high as 76.16 % by the Cu 2 O@LDH@Fe 3 O 4 (C initial = 200 mg/L, pH = 3). Kinetic, isotherm, and thermodynamic results reveal that the removal of Cr(VI) by the Cu 2 O@LDH@Fe 3 O 4 is consistent with the pseudo-second-order kinetic model of spontaneous monomolecular layer chemisorption. Density functional theory (DFT) calculations show that HCrO 4 - has a lower energy band gap and is more easily reduced by Cu 2 O. Therefore, the reason for the adsorbent having more removal effect under acidic conditions was revealed. The XPS and FT-IR experimental mechanism analysis results indicated that Cr(VI) is immobilized on the Cu 2 O@LDH@Fe 3 O 4 surface through electrostatic interactions, followed by reduction to Cr(III) by Cu 2 O NPs, which is subsequently adsorbed on the surface of the Cu 2 O@LDH@Fe 3 O 4. This novel adsorbent structure and unique Cr(VI) removal mechanism provide new ideas for the design of future adsorbents. [ABSTRACT FROM AUTHOR]