Self-passivated nanoporous phosphorene as a membrane for water desalination

Pathania, Y.; Gaganpreet,

doi:10.1016/j.desal.2020.114777

Cited by 18 publications

(10 citation statements)

References 46 publications

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“…Recently, phosphorene has emerged as a new membrane material that is more stable with high tensile strength [23]. It is self-passivation and self-cleaning mechanism makes it an intriguing material for large-scale water desalination [24,25]. There are sparse reports on the usage of phosphorene for water desalination.…”

Section: Introductionmentioning

confidence: 99%

Charged nanoporous phosphorene as a water desalination membrane: insights from molecular dynamics

Gaganpreet,

Pathania

2023

Nanotechnology

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Phosphorene, due to its remarkable properties such as self-passivation, stability, and anti-fouling, makes it a promising material for desalination membranes. Practically, these membranes acquire charges and affects the salt rejection and water flux. In this article, water desalination performance through positively charged (PC), negatively charged (NC), and charged but overall neutral (CN) single-layer nanoporous phosphorene (NPP) membrane of nanopore size ~ 41Å2 is investigated using pressure-driven molecular dynamics simulations. It is observed that the electrostatic interactions due to distribution of charge around the nanopore edges strongly affects the desalination performance rather than steric hindrance. Overall, with an equivalent magnitude of total applied charge, the water flux through CN membrane is more than PC and NC membranes. A membrane best suited for desalination performance among the charged NPP membranes is a CN membrane due to its high flux and adequate salt rejection, though it allows the passage of both ions. Comparatively, a PC or NC membrane has lower flux and allows the course of their counter ions respectively. To construe this observation salt ion density maps and molar concentration profiles are further examined. The degree of localization of counter ions around the nanopore edge increases with the increased total applied charge. While no such localization is observed for the CN membranes. PC and NC membranes provide more energetic barriers to co-ions due to strong coulombic repulsions and molecular layering of the adsorbed water, which hinder their transport. This study suggests the design of charged phosphorene membranes to maximize water transport while still maintaining the salt rejection potential.

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Section: Introductionmentioning

confidence: 99%

Charged nanoporous phosphorene as a water desalination membrane: insights from molecular dynamics

Gaganpreet,

Pathania

2023

Nanotechnology

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“…12 In addition to the planar graphene, the buckled molybdenum disulde (MoS 2 ) or phosphorene with drilled holes, having EA of around 50 Å2 and 41 Å2 , can reach water permeability of $10 L per cm 2 per day per MPa while maintaining a complete salt rejection. 16,[19][20][21] However, the current experimental realization of uniformly distributed nanopores of desired sizes remains challenging, which has become a major obstacle to the practical fabrication of advanced lter structures. To improve the desalination performance, tremendous attention has been devoted to naturally porous 2D materials with inherent pore architectures for desalination lters.…”

Section: Introductionmentioning

confidence: 99%

Strain tunable nanoporous r-N-GDY membrane for efficient seawater desalination

Zhang

et al. 2022

J. Mater. Chem. A

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“…For instance, a single-layer graphene nanosheet showed several orders of magnitude higher water permeability than the existing RO membranes while separating ions adequately during MD simulations [ 11 ]. Furthermore, the possibility of improving the desalination performance of porous single-layer nanosheets has been reported consistently through MD simulations accompanied by the modification of pore designs or desalination conditions up to recently [ 15 , 16 , 17 ]. Such porous nanosheets are likely to be fabricated by means of state-of-the-art technologies such as direct focused ion beam (FIB) drilling [ 18 ].…”

Section: Introductionmentioning

confidence: 99%

Mechanisms of Efficient Desalination by a Two-Dimensional Porous Nanosheet Prepared via Bottom-Up Assembly of Cucurbit[6]urils

et al. 2022

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Many researchers have examined the desalination performance of various kinds of two-dimensional (2D) porous nanosheets prepared by top-down approaches such as forming pores on the plain based on molecular dynamics (MD) simulations. In contrast, it is rare to find MD simulations addressing the desalination performance of a 2D porous nanosheet prepared by bottom-up approaches. We investigated the desalination performance of a 2D porous nanosheet prepared by the assembly of cucurbit[6]uril (CB[6]) via MD simulation. The model 2D CB[6] nanosheet features CB[6] with the carbonyl-fringed portals of 3.9 Å and the interstitial space filled with hydrophobic linkers and dangling side chains. Our MD simulation demonstrated that the 2D porous CB[6] nanosheet possesses a 70 to 140 times higher water permeance than commercial reverse osmosis membranes while effectively preventing salt passage. The extremely high water permeance and perfect salt rejection stem from not only CB[6]’s nature (hydrophilicity, negative charge, and the right dimension for size exclusion) but also the hydrophobic and tightly filled interstitial space. We also double-checked that the extremely high water permeance was attributable to only CB[6]’s nature, not water leakage, by contrasting it with a 2D nanosheet comprising CB[6]-spermine complexes. Lastly, this paper provides a discussion on a better cucurbituril homologue to prepare a next-generation desalination membrane possessing great potential to such an extent to surpass the 2D porous CB[6] nanosheet based on quantum mechanics calculations.

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Self-passivated nanoporous phosphorene as a membrane for water desalination

Cited by 18 publications

References 46 publications

Charged nanoporous phosphorene as a water desalination membrane: insights from molecular dynamics

Charged nanoporous phosphorene as a water desalination membrane: insights from molecular dynamics

Strain tunable nanoporous r-N-GDY membrane for efficient seawater desalination

Mechanisms of Efficient Desalination by a Two-Dimensional Porous Nanosheet Prepared via Bottom-Up Assembly of Cucurbit[6]urils

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