High-throughput computational screening of Cu-MOFs with open metal sites for efficient C2H2/C2H4 separation

Cost effective separation of acetylene (C2H2) and ethylene (C2H4) is of key importance to obtain essential chemical raw materials for polymer industry. Due to the low compression limit of C2H2, there is an urgent demand to develop suitable materials for efficiently separating the two gases under amb...

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Main Authors: Lei Liu, Lei Wang, Dahuan Liu, Qingyuan Yang, Chongli Zhong
Format: Article
Language:English
Published: KeAi Communications Co., Ltd. 2020-07-01
Series:Green Energy & Environment
Subjects:
Online Access:http://www.sciencedirect.com/science/article/pii/S2468025720300212
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spelling doaj-f8834dceeb2945968fc00af7e35a41832021-04-02T17:24:15ZengKeAi Communications Co., Ltd.Green Energy & Environment2468-02572020-07-0153333340High-throughput computational screening of Cu-MOFs with open metal sites for efficient C2H2/C2H4 separationLei Liu0Lei Wang1Dahuan Liu2Qingyuan Yang3Chongli Zhong4State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, ChinaBeijing Advanced Innovation Center for Soft Matter Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, ChinaBeijing Advanced Innovation Center for Soft Matter Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, ChinaState Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China; Beijing Advanced Innovation Center for Soft Matter Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, China; Corresponding authors.State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China; State Key Laboratory of Separation Membranes and Membrane Processes, TianGong University, Tianjin 300387, China; Corresponding authors.Cost effective separation of acetylene (C2H2) and ethylene (C2H4) is of key importance to obtain essential chemical raw materials for polymer industry. Due to the low compression limit of C2H2, there is an urgent demand to develop suitable materials for efficiently separating the two gases under ambient conditions. In this paper, we provided a high-throughput screening strategy to study porous metal-organic frameworks (MOFs) containing open metal sites (OMS) for C2H2/C2H4 separation, followed by a rational design of novel MOFs in-silico. A set of accurate force fields was established from ab initio calculations to describe the critical role of OMS towards guest molecules. From a large-scale computational screening of 916 experimental Cu-paddlewheel-based MOFs, three materials were identified with excellent separation performance. The structure-performance relationships revealed that the optimal materials should have the largest cavity diameter around 5–10 Å and pore volume in-between 0.3-1.0 cm3 g−1. Based on the systematic screening study result, three novel MOFs were further designed with the incorporation of fluorine functional group. The results showed that Cu-OMS and the –F group on the aromatic rings close to Cu sites could generate a synergistic effect on the preferential adsorption of C2H2 over C2H4, leading to a remarkable improvement of C2H2 separation performance of the materials. The findings could provide insight for future experimental design and synthesis of high-performance nanostructured materials for C2H2/C2H4 separation.http://www.sciencedirect.com/science/article/pii/S2468025720300212Acetylene and ethyleneMetal-organic frameworksOpen metal sitesLarge-scale computationMaterials design
collection DOAJ
language English
format Article
sources DOAJ
author Lei Liu
Lei Wang
Dahuan Liu
Qingyuan Yang
Chongli Zhong
spellingShingle Lei Liu
Lei Wang
Dahuan Liu
Qingyuan Yang
Chongli Zhong
High-throughput computational screening of Cu-MOFs with open metal sites for efficient C2H2/C2H4 separation
Green Energy & Environment
Acetylene and ethylene
Metal-organic frameworks
Open metal sites
Large-scale computation
Materials design
author_facet Lei Liu
Lei Wang
Dahuan Liu
Qingyuan Yang
Chongli Zhong
author_sort Lei Liu
title High-throughput computational screening of Cu-MOFs with open metal sites for efficient C2H2/C2H4 separation
title_short High-throughput computational screening of Cu-MOFs with open metal sites for efficient C2H2/C2H4 separation
title_full High-throughput computational screening of Cu-MOFs with open metal sites for efficient C2H2/C2H4 separation
title_fullStr High-throughput computational screening of Cu-MOFs with open metal sites for efficient C2H2/C2H4 separation
title_full_unstemmed High-throughput computational screening of Cu-MOFs with open metal sites for efficient C2H2/C2H4 separation
title_sort high-throughput computational screening of cu-mofs with open metal sites for efficient c2h2/c2h4 separation
publisher KeAi Communications Co., Ltd.
series Green Energy & Environment
issn 2468-0257
publishDate 2020-07-01
description Cost effective separation of acetylene (C2H2) and ethylene (C2H4) is of key importance to obtain essential chemical raw materials for polymer industry. Due to the low compression limit of C2H2, there is an urgent demand to develop suitable materials for efficiently separating the two gases under ambient conditions. In this paper, we provided a high-throughput screening strategy to study porous metal-organic frameworks (MOFs) containing open metal sites (OMS) for C2H2/C2H4 separation, followed by a rational design of novel MOFs in-silico. A set of accurate force fields was established from ab initio calculations to describe the critical role of OMS towards guest molecules. From a large-scale computational screening of 916 experimental Cu-paddlewheel-based MOFs, three materials were identified with excellent separation performance. The structure-performance relationships revealed that the optimal materials should have the largest cavity diameter around 5–10 Å and pore volume in-between 0.3-1.0 cm3 g−1. Based on the systematic screening study result, three novel MOFs were further designed with the incorporation of fluorine functional group. The results showed that Cu-OMS and the –F group on the aromatic rings close to Cu sites could generate a synergistic effect on the preferential adsorption of C2H2 over C2H4, leading to a remarkable improvement of C2H2 separation performance of the materials. The findings could provide insight for future experimental design and synthesis of high-performance nanostructured materials for C2H2/C2H4 separation.
topic Acetylene and ethylene
Metal-organic frameworks
Open metal sites
Large-scale computation
Materials design
url http://www.sciencedirect.com/science/article/pii/S2468025720300212
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