Separation of carbon dioxide and nitrogen gases through modified boron nitride nanosheets as a membrane: insights from molecular dynamics simulations

Azamat, Jafar; Khataee, Alireza; Sadıkoğlu, Fahreddin

doi:10.1039/c6ra18396d

Cited by 47 publications

(31 citation statements)

References 72 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…A removal from the substrate, e.g., through the hydrogen bubbling method [79,80], would evolve the irradiated and annealed h-BN sheet into a membrane with a very high hole density of about 1.3 × 10 17 m −2 (as defined by the moiré) of narrow size distribution and sizes below 1 nm. Such a membrane would be well suitable for water desalination or gas filtration [11,81,82]. Even on the substrate, it would be worthwhile to explore the templating effect of an ordered array of vacancy clusters in h-BN on Ir(111), i.e., of the periodic array of tiny patches of bare Ir in the h-BN sheet.…”

Section: Discussionmentioning

confidence: 99%

“…Hexagonal boron nitride is established as a key component in vertical van der Waals heterostructures [6][7][8]. Its high mechanical strength, low friction, excellent heat conductivity, resistance against degradation at high temperatures, and the ability to produce it as nanosheets or wires [9] moves its application for water cleaning [10], gas separation [11], and as a component in high-strength composite materials [12] into reach. Besides exfoliation, chemical vapor deposition on catalytically active metals is a way to prepare well-defined monolayers [13].…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Annealing of ion-irradiated hexagonal boron nitride on Ir(111)

et al. 2017

View full text Add to dashboard Cite

Annealing of a monolayer of hexagonal boron nitride destroyed by Xe ion irradiation gives rise to rich structural phenomena investigated here through a combination of scanning tunneling microscopy, low-energy electron diffraction, x-ray photoelectron spectroscopy, and density functional theory calculations. We find selective pinning of vacancy clusters at a single specific location within the moiré formed by hexagonal boron nitride (h-BN) and the Ir substrate, crystalline Xe at room temperature of monolayer and bilayer thickness sealed inside h-BN blisters, standalone blisters only bound to the metal at temperatures where boron nitride on Ir (111) decomposes, and finally a pronounced threefold symmetry of all morphological features due to the preferential formation of boron-terminated zigzag edges that firmly bind to the substrate. The investigations give clear insight into the relevance of the substrate for the damage creation and annealing in a two-dimensional layer material.

show abstract

Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Annealing of ion-irradiated hexagonal boron nitride on Ir(111)

et al. 2017

View full text Add to dashboard Cite

show abstract

“…Membrane based gas separation is an attractive process due to its simplicity and low‐energy demand [1,2] . The efficiency of this process depends on well‐performing membranes, which possess both high permeability and selectivity.…”

Section: Introductionmentioning

confidence: 99%

“…Membrane based gas separation is an attractive process due to its simplicity and low-energy demand. [1,2] The efficiency of this process depends on well-performing membranes, which possess both high permeability and selectivity. Selectivity is a crucial aspect of the membrane material to obtain high product purity and recovery ratios.…”

Section: Introductionmentioning

confidence: 99%

Investigating the State of Skin Layer of Asymmetric Polyethersulfone (PES) ‐ Zeolitic Imidazole Framework‐8 (ZIF‐8) Mixed Matrix Gas Separation Membranes and Its Effect on Gas Separation Performance

2022

View full text Add to dashboard Cite

Asymmetric and dense polyethersulfone (PES) and PES/ZIF-8 (Zeolitic Imidazole Framework-8) membranes were produced by nonsolvent induced phase inversion and solvent evaporation, respectively. The skin layer on the asymmetric membranes was prepared intentionally thick to observe the distribution of ZIF-8 and interfacial voids between ZIF-8 and PES, and to compare the state of ZIF-8 in the asymmetric membranes with that of in dense membranes prepared by solvent evaporation. All asymmetric membranes were prepared only by wet phase inversion to eliminate the effect of solvent evaporation on the skin layer morphology. For this purpose, the effect of composition of solvent and nonsolvent bath, ZIF-8 percentage and particle size was investigated. The skin layer on asymmetric and dense membranes prepared by SE (solvent evaporation) had very similar morphologies, CO 2 /CH 4 and H 2 /CH 4 ideal selectivities, however, the single gas permeabilities through asymmetric membranes were higher. This was attributed to the influence of ZIF-8 on the structure of continuous polymeric phase.www.chemistryselect.org

show abstract

“…Furthermore, h-BN is also interesting due to the naturally present partial charges in the B-N atom-pairs, which, depending on nanopore design, may provide us with an additional factor to control the selectivity of the membrane for charged species. It is worth noting that there are several theoretical works devoted to the investigations of the efficiency of nanoporous BNNS in the separation of gases [ 33 ], heavy metal ion removal [ 34 ], and DNA sequencing [ 35 ].…”

Section: Introductionmentioning

confidence: 99%

Computer-Aided Design of Boron Nitride-Based Membranes with Armchair and Zigzag Nanopores for Efficient Water Desalination

Цуканов

Shilko

2020

Materials

View full text Add to dashboard Cite

Recent studies have shown that the use of membranes based on artificial nanoporous materials can be effective for desalination and decontamination of water, separation of ions and gases as well as for solutions to other related problems. Before the expensive stages of synthesis and experimental testing, the search of the optimal dimensions and geometry of nanopores for the water desalination membranes can be done using computer-aided design. In the present study, we propose and examine the assumption that rectangular nanopores with a high aspect ratio would demonstrate excellent properties in terms of water permeation rate and ion rejection. Using the non-equilibrium molecular dynamic simulations, the properties of promising hexagonal boron nitride (h-BN) membranes with rectangular nanopores were predicted. It has been found that not only the nanopore width but also its design (“armchair” or “zigzag”) determines the permeability and ion selectivity of the h-BN-based membrane. The results show that membranes with a zigzag-like design of nanopores of ~6.5 Å width and the armchair-like nanopores of ~7.5 Å width possess better efficiency compared with other considered geometries. Moreover, the estimated efficiency of these membranes is higher than that of any commercial membranes and many other previously studied single-layer model membranes with other designs of the nanopores.

show abstract

Separation of carbon dioxide and nitrogen gases through modified boron nitride nanosheets as a membrane: insights from molecular dynamics simulations

Abstract: The progress of gas propagating through the pores of BNNSs was simulated using MD simulations. During a simulation time of 50 ns at 298 K, there is no CO2 propagating through, meaning a high selectivity of pore 4 for CO2/N2 separation.

Cited by 47 publications

References 72 publications

Annealing of ion-irradiated hexagonal boron nitride on Ir(111)

Annealing of ion-irradiated hexagonal boron nitride on Ir(111)

Investigating the State of Skin Layer of Asymmetric Polyethersulfone (PES) ‐ Zeolitic Imidazole Framework‐8 (ZIF‐8) Mixed Matrix Gas Separation Membranes and Its Effect on Gas Separation Performance

Computer-Aided Design of Boron Nitride-Based Membranes with Armchair and Zigzag Nanopores for Efficient Water Desalination

Contact Info

Product

Resources

About