Molecular dynamics simulations of the removal of lead(II) from water using the UiO-66 metal-organic framework

Wehbe, Malak H; Tarboush, Belal J. Abu; Shehadeh, Mutasem A.; Ahmad, Mohammad Norazmi

doi:10.1016/j.ces.2019.115396

Cited by 24 publications

(6 citation statements)

References 46 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…-containing water clusters in a2, d2, b2, e2, c2 and f2 showed that the water clusters completely spread on and adsorbed to the wetting-modified cancrinite [49][50][51]. This also confirmed that in geometry optimisation, O atoms on the cancrinite surface possess higher electronegativity [52][53][54].…”

supporting

confidence: 53%

Adsorption of phosphate by cancrinite in red mud: a first-principles study

Zhou

Qiu

et al. 2022

Mater. Res. Express

View full text Add to dashboard Cite

Cancrinite is the key substance that affects the adsorption effect of phosphate from red mud(RM) . Therefore, cancrinite in RM was modified to improve its adsorption performance. Based on density functional theory(DTF), this paper optimized the structure of cancrinite, the main component of red mud, modified the cancrinite with sodium dodecyl benzene sulfonate, and studied the surface wettability changes of cancrinite before and after modification through dynamics relaxation. The effects of wetting modification on the adsorption properties of cancrinite were studied by molecular dynamics simulation of radial distribution function, adsorption site , adsorption energy and mean square displacement. Research shows that modified cancrinite Surface wettability increased by 77%, also has more adsorption sites, adsorption energy is smaller, diffusion process is accelerated, so the adsorption capacity is stronger. This study lays a theoretical foundation for enhancing the adsorption of phosphate from wastewater by RM.

show abstract

supporting

confidence: 53%

Adsorption of phosphate by cancrinite in red mud: a first-principles study

Zhou

Qiu

et al. 2022

Mater. Res. Express

View full text Add to dashboard Cite

show abstract

“…Another aspect not considered by our model thus far is the fact that Pb 2þ may need to partially desolvate in order to pass through the small triangular apertures of pristine UiO-66 (6 Å side length) [18,65,66] despite the dynamic rotation of the BDC linkers. [67] The need for desolvation may also be exacerbated in the presence of functional groups on the BDC linkers that would lead to even smaller or more crowded apertures. The partial desolvation hypothesis is consistent with the fact that experimental studies indicate using UiO-67 [25] and the presence of defects [26] can lead to increased Pb 2þ adsorption, likely owing to easier diffusion of Pb 2þ through the MOF.…”

Section: Resultsmentioning

confidence: 99%

Computational Investigation of Adsorptive Removal of Pb

2021

View full text Add to dashboard Cite

Adsorption using metal-organic frameworks (MOFs) such as UiO-66 has shown great promise in remediating water sources contaminated with toxic heavy metals such as Pb 2þ , but detailed information about the adsorption process remains limited. In this article, we gained mechanistic insights into Pb 2þ adsorption using both functionalised and defective UiO-66 by performing density functional theory calculations using cluster models. Our benchmarked approach led to a computational model of solvated Pb 2þ (a hemidirected Pb(H 2 O) 6 2þ complex) fully consistent with experimental reports. The analysis of Pb 2þ adsorption using functionalised UiO-66 determined that factors such as electrostatic attraction, chelation, and limited constraints on the Pb 2þ coordination geometry lead to enhanced binding affinity. For these reasons, UiO-66-COOwas identified as the most promising functionalised MOF, consistent with experimental literature. We additionally explored a novel aspect of Pb 2þ adsorption by UiO-66: the role of missing linker defects that often characterise this MOF. We found that the defects expected to form in an aqueous environment can act as excellent adsorption sites for Pb 2þ and the preferred adsorption geometry is again determined by electrostatic attraction, chelation, and constraints on the Pb 2þ coordination geometry. Overall, we conclude that functional groups and defect sites can both contribute to Pb 2þ adsorption and our study provides crucial design principles for improving the UiO-66 MOF performance in toxic Pb 2þ removal from water.

show abstract

“…The outstanding properties of MOFs originate from their high internal surface area, as well as the flexibility of the organic linkers to swing [30,31], which enables them to let the guest molecules pass through their narrow gates (diffusion) [32]. This also makes them potential candidates for the adsorption of gaseous elements [33][34][35], removal of acids and heavy metals [36][37][38][39], and separation of gases and other contaminants from different environments [40][41][42][43][44]. In addition to experimental research, theoretical approaches, including molecular dynamics simulation, have been widely employed to investigate the diffusion and adsorption properties of MOFs.…”

Section: Adsorption/diffusion Properties Of Mofsmentioning

confidence: 99%

“…Molecular dynamics simulation (MD) was used by Chokbunpiam et al to probe the diffusion selectivity of the N 2 /NO 2 mixture in three ZIF materials, including ZIF-8, ZIF-90, and ZIF-78, with the study reporting a higher diffusion selectivity of ZIF 78>90>8 [45]. Wehbe et al probed the possibility of removing lead atoms from water using UiO66-MOFs using MD simulations and the large-scale atomic/molecular massively parallel simulator (LAMMPS) package [36]. They considered the viability of adsorption of Pb 2+ ions onto the UiO66 (Figure 4) as a function of density particles, metal cation concentration, and the presence of NO 3 − ions and found that the favorable condition to achieve a higher lead adsorption volume occurred at a low number of density particles, an absence of NO 3 − , and a high metal cation concentration.…”

Section: Adsorption/diffusion Properties Of Mofsmentioning

confidence: 99%

See 1 more Smart Citation

Metal–Organic Framework (MOF) through the Lens of Molecular Dynamics Simulation: Current Status and Future Perspective

Mashhadzadeh

Taghizadeh

et al. 2020

J. Compos. Sci.

View full text Add to dashboard Cite

As hybrid porous structures with outstanding properties, metal–organic frameworks (MOFs) have entered into a large variety of industrial applications in recent years. As a result of their specific structure, that includes metal ions and organic linkers, MOFs have remarkable and tunable properties, such as a high specific surface area, excellent storage capacity, and surface modification possibility, making them appropriate for many industries like sensors, pharmacies, water treatment, energy storage, and ion transportation. Although the volume of experimental research on the properties and performance of MOFs has multiplied over a short period of time, exploring these structures from a theoretical perspective such as via molecular dynamics simulation (MD) requires a more in-depth focus. The ability to identify and demonstrate molecular interactions between MOFs and host materials in which they are incorporates is of prime importance in developing next generations of these hybrid structures. Therefore, in the present article, we have presented a brief overview of the different MOFs’ properties and applications from the most recent MD-based studies and have provided a perspective on the future developments of MOFs from the MD viewpoint.

show abstract

Molecular dynamics simulations of the removal of lead(II) from water using the UiO-66 metal-organic framework

Cited by 24 publications

References 46 publications

Adsorption of phosphate by cancrinite in red mud: a first-principles study

Adsorption of phosphate by cancrinite in red mud: a first-principles study

Computational Investigation of Adsorptive Removal of Pb

Metal–Organic Framework (MOF) through the Lens of Molecular Dynamics Simulation: Current Status and Future Perspective

Contact Info

Product

Resources

About