Efficient separation of 1,3‐butadiene from<scp>C4</scp>hydrocarbons by flexible metal–organic framework with gate‐opening effect

Wang, Lu; Huang, Hongliang; Zhu, Hui; Chang, Yanjiao; Guo, Xiangyu; Yang, Fan; Zhong, Chongli

doi:10.1002/aic.17568

Cited by 18 publications

(12 citation statements)

References 61 publications

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“…Metal–organic frameworks (MOFs) are a novel family of porous crystalline materials with unique structural designability, tunable pore size, and chemical adjustability that can be designed directionally according to the targeted requirements, − which have been rapidly utilized in gas adsorption and separation in recent years. − In the past decades, many high-performance MOFs have been reported to separate CH 4 /N 2 mixture, such as Al-CDC, Ni(ina) 2 , SBMOF-1, NKMOF-8-Me, ATC-Cu, Co 3 (C 4 O 4 ) 2 (OH) 2 , and Ni-MOF-74 . Although these MOFs exhibit excellent CH 4 /N 2 separation selectivity or CH 4 uptake, most of them fail to fulfill the requirements of practical industrial application because of their complicated synthesis methods, expensive metal salts or organic ligands, and poor structural stability.…”

Section: Introductionmentioning

confidence: 99%

One Scalable and Stable Metal–Organic Framework for Efficient Separation of CH₄/N₂ Mixture

Guo,

Ying,

Liu

2024

ACS Appl. Mater. Interfaces

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Separating CH 4 from coal bed methane is of great importance but challenging. Adsorption-based separation often suffers from low selectivity, poor stability, and difficulty to scale up. Herein, a stable and scalable metal−organic framework [MOF, CoNi(pyz-NH 2 )] with multiple CH 4 binding sites was reported to efficiently separate the CH 4 /N 2 mixture. Due to its suitable pore size and multiple CH 4 binding sites, it exhibits excellent CH 4 /N 2 selectivity (16.5) and CH 4 uptake (35.9 cm 3 /g) at 273 K and 1 bar, which is comparable to that of the state-of-the-art MOFs. Theoretical calculations reveal that the high density of open metal sites and polar functional groups in the pores provide strong affinity to CH 4 than to N 2 . Moreover, CoNi(pyz-NH 2 ) displays excellent structural stability and can be scale-up synthesized (22.7 g). This work not only provides an excellent adsorbent but also provides important inspiration for the future design and preparation of porous adsorbents for separations.

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Section: Introductionmentioning

confidence: 99%

One Scalable and Stable Metal–Organic Framework for Efficient Separation of CH₄/N₂ Mixture

Guo,

Ying,

Liu

2024

ACS Appl. Mater. Interfaces

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“…Adsorptive separation using porous solid materials under gentle operating conditions presents a more energy‐efficient and economically viable alternative for light hydrocarbon separations, provided that the adsorbents exhibit superb selectivity and capacity for the desired guest molecules as well as sufficient stability 7–20 . Emerging as a prominent class of porous crystalline materials, metal–organic frameworks (MOFs) have shown impressive potential for gas separation and purification, beneficial from their high porosity, adjustable and consistent pore dimensions, and manageable surface chemistry 21–59 .…”

Section: Introductionmentioning

confidence: 99%

Optimizing the cask effect in multicomponent natural gas purification to provide high methane productivity

Chen,

Jiang,

et al. 2023

AIChE Journal

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The efficient separation of CH4 from natural gas containing C2H6 and C3H8 impurities is an important topic. Previous work on the separation of CH4/C2H6/C3H8 mixtures often focuses on the C3H8/CH4 selectivity, inadvertently sidelining the critical importance of C2H6/CH4 selectivity. This oversight results in reduced CH₄ productivity and compromised separation efficiency, a phenomenon often termed as the “cask effect.” Herein, we fine‐tune the interrelationship between thermodynamics and kinetics, targeting enhanced CH4 production. A synergistic thermodynamic–kinetic C3H8/CH4 and C2H6/CH4 selectivity is achieved using dynamic breakthrough experiments, underpinned by the stable metal–organic framework TIFSIX‐Cu‐TPA. The CH4 productivity in TIFSIX‐Cu‐TPA is up to 5 mmol g−1, surpassing most of the popular materials. Detailed density functional theory and molecular dynamics computational insights reveal a counteractive thermodynamic–kinetic relationship, proving pivotal for the simultaneous breakthrough of C2H6 and C3H8 under optimal conditions. Moreover, precise adsorption sites of C2H6 and C3H8 are clearly determined through in situ single‐crystal structures.

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“…Meantime, rather than the random pore distribution in most 2D materials, the natural and uniform pores of 2D CuPP-Grid molecular sieve ensure the permeability and selectivity, which is more suitable for separating a hydrocarbon mixture. Inspired by recent experimental studies on the separation of n -butane/iso-butane, − we select four kinds of C 4 alkanes and alkenes to evaluate their selectivity and permeability, which are 1,3-butadiene (C 4 H 6 ), n -butene ( n -C 4 H 8 ), iso-butene ( i -C 4 H 8 ), and iso-butane ( i -C 4 H 10 ). As we know, very few theoretical studies currently focus on the separation of C 4 hydrocarbons, so the 2D CuPP-Grid molecular sieve membrane is expected to separate a C 4 H 6 molecule from a mixture.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Investigation of Two-Dimensional CuPP-Grid Molecular Sieves for C₄ Hydrocarbon Purification by a Double-Bond Effect

Wang,

He,

Tang

et al. 2023

ACS Appl. Nano Mater.

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Separation and purification of C 4 hydrocarbons are critical processes in the petrochemical industry. The purification performance of a 2D CuPP-Grid molecular sieve membrane is systematically explored by first-principles calculations. A "double-bond effect" will reduce the penetration diameter of molecules, the transferred electrons, and the charge density overlaps between molecules and the molecular sieve, thus making a C 4 H 6 molecule with two carbon−carbon double bonds pass through a pore without a diffusion barrier. An i-C 4 H 10 molecule without a double bond has the highest diffusion barrier of 0.52 eV. Interestingly, the passing i-C 4 H 10 molecule will cause the reversal of the magnetic property of the CuPP-Grid membrane, which can be applied for detection. Remarkably, under 150−400 K, the C 4 H 6 /n-C 4 H 8 , C 4 H 6 /i-C 4 H 8 , and C 4 H 6 /i-C 4 H 10 selectivities of the CuPP-Grid membrane are in the relatively high range of 10 2 −10 26 with superior permeance. Our research theoretically verifies the feasibility of designing a kind of 2D nanomolecular sieve material for the efficient purification of 1,3-butadiene in the petrochemical industry.

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Efficient separation of 1,3‐butadiene fromC4hydrocarbons by flexible metal–organic framework with gate‐opening effect

Cited by 18 publications

References 61 publications

One Scalable and Stable Metal–Organic Framework for Efficient Separation of CH₄/N₂ Mixture

One Scalable and Stable Metal–Organic Framework for Efficient Separation of CH₄/N₂ Mixture

Optimizing the cask effect in multicomponent natural gas purification to provide high methane productivity

First-Principles Investigation of Two-Dimensional CuPP-Grid Molecular Sieves for C₄ Hydrocarbon Purification by a Double-Bond Effect

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Efficient separation of 1,3‐butadiene fromC4hydrocarbons by flexible metal–organic framework with gate‐opening effect

Cited by 18 publications

References 61 publications

One Scalable and Stable Metal–Organic Framework for Efficient Separation of CH4/N2 Mixture

One Scalable and Stable Metal–Organic Framework for Efficient Separation of CH4/N2 Mixture

Optimizing the cask effect in multicomponent natural gas purification to provide high methane productivity

First-Principles Investigation of Two-Dimensional CuPP-Grid Molecular Sieves for C4 Hydrocarbon Purification by a Double-Bond Effect

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Product

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One Scalable and Stable Metal–Organic Framework for Efficient Separation of CH₄/N₂ Mixture

One Scalable and Stable Metal–Organic Framework for Efficient Separation of CH₄/N₂ Mixture

First-Principles Investigation of Two-Dimensional CuPP-Grid Molecular Sieves for C₄ Hydrocarbon Purification by a Double-Bond Effect