DFT study of the adsorption of 2,3-epoxypropyltrimethylammonium chloride on montmorillonite surfaces

Sun, Xiaopeng; Liu, Wenli; Yang, Zongyi; Zhuo, Qiming; Zhang, He; Geng, Pengyue

doi:10.1016/j.molliq.2021.116145

Cited by 16 publications

(2 citation statements)

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“…The adsorption process and mechanism of Cu(II) on ZnO-Mt were explored through the DMol 3 module in Material Studio based on density functional theory (DFT). Gradient-corrected functionals (GGA) and Perdew-Burke-Ernzerhof (PBE) function were uniformly used as DFT exchange-correlation in calculation potential, and Grimme was chosen as the method of DFT-D correction [23][24][25][26]. In addition, spin unrestricted and formal spin as initial was also used in all calculations of the module.…”

Section: Calculation Methodsmentioning

confidence: 99%

Removal of Cu(II) from aqueous solutions by zinc oxide‐montmorillonite composite

Wang

Peng

et al. 2023

J Chinese Chemical Soc

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BackgroundCu(II) is considered to be a heavy metal ion that is quite hazardous to water.AimsZinc oxide‐montmorillonite composite (ZnO‐Mt) for the removal of Cu(II) from aqueous solutions.Materials & MethodsZnO‐Mt was prepared through ion exchange followed by heat treatment to form a highly effective adsorbent.ResultsThe structure and morphology of the composite were investigated by X‐ray diffraction, scanning electron microscope, and fourier transform infrared spectroscopy and it was found that Zinc oxide was successfully coated on montmorillonite. The composite has a superior removal effect on Cu(II) in an aqueous solution with an adsorption capacity of 192.89 mg·g−1. The adsorption kinetic model and the adsorption isotherm model are described by the pseudo‐second‐order kinetic equation and the Langmuir equation, respectively. The activation energy (Ea) was 84.18 kJ·mol−1, indicating that the adsorption was dominated by chemisorption. In addition, ZnO‐Mt can be applied in a wide pH range (3 ~ 8) and exhibits satisfactory selectivity for the adsorption of Cu(II) in the presence of coexisting cations. The removal efficiency of ZnO‐Mt for Cu(II) remains at 72% of the fresh adsorbent after five cycles.DiscussionA combination of experiment, characterization, and density functional theory analysis showed that the mechanism of Cu(II) removal was mainly surface complexation, ion exchange, and electrostatic attraction.ConclusionTherefore, the ZnO‐Mt composite is a promising and efficient adsorbent for the removal of Cu(II) from aqueous solutions.

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Section: Calculation Methodsmentioning

confidence: 99%

Removal of Cu(II) from aqueous solutions by zinc oxide‐montmorillonite composite

Wang

Peng

et al. 2023

J Chinese Chemical Soc

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“…The process of interaction between reagents and minerals is studied from the microscopic point of view, and the mechanism of action between reagents and mineral surface is revealed. The results of Sun et al (Sun et al, 2021) showed that the adsorption of inhibitor NW-1 + on the surface and inner surface of Na-(001) was mainly due to electrostatic interaction. The adsorption on None-(001) surface was the result of the synergistic effect of electrostatic attraction and hydrogen bond.…”

Section: Introductionmentioning

confidence: 99%

Study of flocculation performance and mechanism of ultrafine montmorillonite particles with NPAM

Wang¹,

Min²,

Chen³

et al. 2022

Physicochem. Probl. Miner. Process.

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Ultrafine montmorillonite particles are the main clay minerals in industrial wastewater. In order to explore the flocculation performance and mechanism of flocculant with montmorillonite, the effects of nonionic polyacrylamide (NPAM) dosage and molecular weight on flocculation effect were studied using a flocculation sedimentation experiment. The morphology of flocs was observed by metallographic microscope and scanning electron microscope, and the microscopic adsorption mechanism was studied utilizing density functional theory (DFT). The results show that the best reagent system for the montmorillonite sample is that the molecular weight of NPAM is 14 million and the added amount is 100 g/t. The floc size increases with rising NPAM dosage, forming a unique multilevel compact space network structure through polymer bridging. The adsorption energy of acrylamide on the Na-( 001) surface of montmorillonite is -108.81 kJ/mol, which is significantly higher than -50.66 kJ/mol on the None-(001) surface. Hydrogen bonding is not the main reason for the adsorption of acrylamide on the montmorillonite surface. NPAM mainly causes the flocculation and sedimentation of montmorillonite through the processes of polymer bridging and electrostatic attraction. This study can provide a theoretical basis for the design and synthesis of new flocculants.

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Optimization of Main Functional Groups of High Efficiency Hydration Inhibitors in Shale Based on Quantum Mechanical Simulation

Wang¹,

Tang²,

Su³

et al. 2023

Chem Technol Fuels Oils

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DFT study of the adsorption of 2,3-epoxypropyltrimethylammonium chloride on montmorillonite surfaces

Cited by 16 publications

References 50 publications

Removal of Cu(II) from aqueous solutions by zinc oxide‐montmorillonite composite

Removal of Cu(II) from aqueous solutions by zinc oxide‐montmorillonite composite

Study of flocculation performance and mechanism of ultrafine montmorillonite particles with NPAM

Optimization of Main Functional Groups of High Efficiency Hydration Inhibitors in Shale Based on Quantum Mechanical Simulation

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