Removal of a hazardous heavy metal from aqueous solution using functionalized graphene and boron nitride nanosheets: Insights from simulations

Azamat, Jafar; Sattary, Batoul Shirforush; Khataee, Alireza; Joo, Sang Woo

doi:10.1016/j.jmgm.2015.06.012

Cited by 63 publications

(17 citation statements)

References 57 publications

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“…These properties suggest that BN would be an excellent functional material for membrane development. Latest theoretical investigations also suggest that free-standing atomically thin BN membranes could efficiently reject heavy metal ions and salts for seawater desalination [13, 14].…”

Section: Introductionmentioning

confidence: 99%

Water transport properties of boron nitride nanosheets mixed matrix membranes for humic acid removal

Tang

Zulhairun

Wong

et al. 2019

Heliyon

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Ultrafiltration grade polysulfone-based mixed matrix membranes (MMMs) incorporated with two-dimensional boron nitride nanosheet (BNNS) was prepared via phase inversion method. The amount of BN incorporated was varied and the influence on membrane morphology, contact angle, surface charge, as well as water permeability and humic acid rejection were investigated. Results revealed that the addition of BN to the membrane matrix resulted in profound increase in water permeability (almost tripled to that of neat PSf) and humic acid rejection due to the increase in pore size and surface negative charge. Beyond the morphological changes imparted by the inclusion of BNNS, we postulated that the presence of BNNS within the membrane matrix also contribute to the enhancement in flux and rejection based on surface-slip and selective interlayer transport. Despite the favourable augmentation of water transport and filtration performance, the MMMs suffered with fouling problem due to the entrapment of foulant within the enlarged pores and the membrane valleys. Its inherent adsorptive character could be a disadvantage when utilized as membrane filler.

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Section: Introductionmentioning

confidence: 99%

Water transport properties of boron nitride nanosheets mixed matrix membranes for humic acid removal

Tang

Zulhairun

Wong

et al. 2019

Heliyon

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“…In the same way, boron nitride nanosheets have also been investigated for water purification from distinct pollutants. 12,13 Therefore, for the purpose of cleaning water, not only the nanopore size but also the hydrophobicity and the geometry of the porous membrane are considered.…”

Section: Introductionmentioning

confidence: 99%

2D nanoporous membrane for cation removal from water: Effects of ionic valence, membrane hydrophobicity, and pore size

Köhler

Bordin

Barbosa

2018

The Journal of Chemical Physics

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Using molecular dynamic simulations, we show that single-layers of molybdenum disulfide (MoS) and graphene can effectively reject ions and allow high water permeability. Solutions of water and three cations with different valencies (Na, Zn, and Fe) were investigated in the presence of the two types of membranes, and the results indicate a high dependence of the ion rejection on the cation charge. The associative characteristic of ferric chloride leads to a high rate of ion rejection by both nanopores, while the monovalent sodium chloride induces lower rejection rates. Particularly, MoS shows 100% of Fe rejection for all pore sizes and applied pressures. On the other hand, the water permeation does not vary with the cation valence, having dependence only with the nanopore geometric and chemical characteristics. This study helps us to understand the fluid transport through a nanoporous membrane, essential for the development of new technologies for the removal of pollutants from water.

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“…The force field of simulation systems was UFF and the charges of all the particles were calculated by QEq method. The nonbonded ions and ATP interactions were described by Equation () and divided into electrostatic interactions and van der Waals interactions 26 . The force field parameters used in this work are tabulated in Table 1.

P M F = ‐ k_{B} T \ln [g (r)]

P M F = ‐ k_{B} T \ln [g (r)]

P M F = ‐ k_{B} T \ln [g (r)]

where ε ij and

r_{ij}^{0}

are the corresponding energy and length parameters of Lennard‐Jones potential.…”

Section: Methodsmentioning

confidence: 99%

Adsorption behaviors and mechanism of heavy metals onto attapulgite functionalized by polyamine silane

et al. 2020

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Pollution from heavy‐metal ions has become a major challenge to the global fight against environmental pollution. Given the availability of various low‐cost and environmentally friendly adsorbents, adsorption has become the most efficient technology for the removal of heavy metals from water. In this study, attapulgite (ATP) was directly functionalized by coupling with an aminosilane agent. Analysis showed this maneuver provided a suitable adsorbent for the removal of lead ion (Pb2+) from an aqueous solution. The effects of several parameters including solution pH, contacting time, adsorbent dosage, and initial Pb2+ ion concentration were investigated. Batch sorption results showed that the adsorption process was rapid and over 98% of Pb2+ was removed within 30 min at the optimal pH 4.0. The maximum adsorption capacity at 25°C, calculated by the Langmuir isotherm, was 82.17, 78.80, 61.13, and 28.56 mg/g for γ‐divinyltriaminepropyl‐methyldimethoxylsilane‐grafted attapulgite (KH‐103‐ATP), γ‐aminopropyl‐methyldiethoxysilane‐grafted attapulgite (KH‐912‐ATP), N‐(β‐aminoethyl‐γ‐aminopropyl)‐methyl‐dimethoxysilane‐grafted attapulgite (KH‐602‐ATP), and ATP, respectively. Moreover, molecular dynamics simulations of adsorption behaviors of heavy‐metal ions at attapulgite surfaces (010) modified by aminosilane agents were carried out. Both the PMF value and diffusion coefficient of metal ions suggest that KH‐103‐ATP owns the highest rate constant and capacity compared with the other two. And the analysis of free energy and results of XPS characterization revealed that Pb2+ formed covalent bonds with the nitrogen atom of aminosilane agents.

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Removal of a hazardous heavy metal from aqueous solution using functionalized graphene and boron nitride nanosheets: Insights from simulations

Cited by 63 publications

References 57 publications

Water transport properties of boron nitride nanosheets mixed matrix membranes for humic acid removal

Water transport properties of boron nitride nanosheets mixed matrix membranes for humic acid removal

2D nanoporous membrane for cation removal from water: Effects of ionic valence, membrane hydrophobicity, and pore size

Adsorption behaviors and mechanism of heavy metals onto attapulgite functionalized by polyamine silane

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