Citation: Lixia Yang, Chao Shi, Lin Li, Yi Li. High-throughput model-building and screening of zeolitic imidazolate frameworks for CO₂ capture from flue gas[J]. Chinese Chemical Letters, ;2020, 31(1): 227-230. doi: 10.1016/j.cclet.2019.04.025 shu

High-throughput model-building and screening of zeolitic imidazolate frameworks for CO₂ capture from flue gas

Lixia Yang ^a ,
Chao Shi ^a ,
Lin Li ^a ,
Yi Li ^a,b,*

a.
State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012, China
b.
International Center of Future Science, Jilin University, Changchun 130012, China

yili@jlu.edu.cn

liyi_jlu@163.com

Received Date: 11 February 2019
Revised Date: 5 April 2019
Accepted Date: 11 April 2019
Available Online: 14 January 2019

Figures(3)

To find potential zeolitic imidazolate frameworks (ZIFs) for CO₂ capture from flue gas, we built 169, 898 ZIF models from 84, 949 hypothetical zeolite networks. By calculating their lattice energies, accessible volumes to CO₂, the isosteric adsorption heat (Q_st) of H₂O, Henry's constant ratio (S_{K_H}) of CO₂/N₂, percent regenerability (R%), CO₂ working capacity (ΔN_CO₂), CO₂/N₂ adsorption selectivity (S_CO₂/N₂) and adsorbent performance score (APS), we identified 49 hydrophobic ZIF structures that might outplay already-realised ZIFs built from the same imidazolate linkers for CO₂ capture from flue gas.
- Zeolitic imidazolate frameworks,
- CO₂ capture,
- Molecular simulations,
- High-throughput computations,
- Adsorption,
- Flue gas
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

High-throughput model-building and screening of zeolitic imidazolate frameworks for CO2 capture from flue gas

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通讯作者: 陈斌, bchen63@163.com

High-throughput model-building and screening of zeolitic imidazolate frameworks for CO₂ capture from flue gas