Computational exploration of metal–organic frameworks for CO2/CH4 separation via temperature swing adsorption

Li, Zhengjie; Xiao, Gang; Yang, Qingyuan; Xiao, Yuanlong; Zhong, Chongli

doi:10.1016/j.ces.2014.08.003

Cited by 32 publications

(15 citation statements)

References 70 publications

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“…Recent years, a new class of microporous materials known as metal organic frameworks (MOFs) have been rapidly emerging as potential adsorbents for effective separation and purification of gas mixtures [13][14][15][16]. Porous MOFs have been positioned at the forefront due to their high surface areas together with functionalizable pore walls.…”

Section: Introductionmentioning

confidence: 99%

Vapor-enhanced CO2 adsorption mechanism of composite PEI@ZIF-8 modified by polyethyleneimine for CO2/N2 separation

Xian

et al. 2015

Chemical Engineering Journal

110

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Section: Introductionmentioning

confidence: 99%

Vapor-enhanced CO2 adsorption mechanism of composite PEI@ZIF-8 modified by polyethyleneimine for CO2/N2 separation

Xian

et al. 2015

Chemical Engineering Journal

110

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“…Adsorption-based technologies are fast emerging as a technology of choice for gas separation and have been investigated for a wide range of separation problems. − The performance of adsorption processes depends significantly on the chosen adsorbent; this choice is often cited as the most important consideration in the design of adsorption-based separation processes. − However, with so many existing adsorbents and new materials constantly being developed, , the selection of an appropriate adsorbent for a given separation problem is not a trivial task. Tools which allow quick and robust screening of adsorbents are necessary.…”

Section: Introductionmentioning

confidence: 99%

A New Equilibrium Shortcut Temperature Swing Adsorption Model for Fast Adsorbent Screening

Ajenifuja

Joss

Jobson

2020

Ind. Eng. Chem. Res.

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A simplified temperature swing adsorption (TSA) model is presented for a three-step cycle with open cooling. The model is developed for rapid screening of adsorbents for the recovery of the strongly adsorbed species from a gas mixture. Four indicatorspurity, recovery, specific thermal energy demand, and cyclic working capacityare used to evaluate adsorbent performance. The shortcut model is validated by comparing with results from a detailed adsorption column model and found to be in good agreement: all performance indicators were within 14% of the detailed model predictions. The model is applied for extensive parametric screening of zeolite 13X and 75 other real and hypothetical adsorbents for post-combustion CO 2 capture. The results provide useful insights into the dependence of performance indicators on operating conditions. Each run of the shortcut model solves in less than 0.04 s on a standard desktop computer. The computational speed and accuracy of the model make it ideal for large-scale screening exercises to identify novel adsorbents for gas separation by TSA and for extensive parametric analysis to identify suitable operating conditions.

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“…Two MOFs, experimentally known to be stable upon solvent removal, with extremely high CO 2 /N 2 adsorption selectivity were identified. Li et al [55] investigated the performance of 151 MOFs for CO 2 /CH 4 separation via temperature swing adsorption. The energy consumption for material regeneration was adopted as an important performance index.…”

Section: Porous Materials Screeningmentioning

confidence: 99%

Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing

Shi

Zhou

2020

Front. Chem. Sci. Eng.

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Functional materials are widely used in chemical industry in order to reduce the process cost while simultaneously increase the product quality. Considering their significant effects, systematic methods for the optimal selection and design of materials are essential. The conventional synthesis-and-test method for materials development is inefficient and costly. Additionally, the performance of the resulting materials is usually limited by the designer’s expertise. During the past few decades, computational methods have been significantly developed and they now become a very important tool for the optimal design of functional materials for various chemical processes. This article selectively focuses on two important process functional materials, namely heterogeneous catalyst and gas separation agent. Theoretical methods and representative works for computational screening and design of these materials are reviewed.

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Computational exploration of metal–organic frameworks for CO2/CH4 separation via temperature swing adsorption

Cited by 32 publications

References 70 publications

Vapor-enhanced CO2 adsorption mechanism of composite PEI@ZIF-8 modified by polyethyleneimine for CO2/N2 separation

Vapor-enhanced CO2 adsorption mechanism of composite PEI@ZIF-8 modified by polyethyleneimine for CO2/N2 separation

A New Equilibrium Shortcut Temperature Swing Adsorption Model for Fast Adsorbent Screening

Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing

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