Theoretical prediction of the mechanical properties of zeolitic imidazolate frameworks (ZIFs)

Handle URI:
http://hdl.handle.net/10754/625524
Title:
Theoretical prediction of the mechanical properties of zeolitic imidazolate frameworks (ZIFs)
Authors:
Zheng, Bin ( 0000-0002-5062-5637 ) ; Zhu, Yihan; Fu, Fang; Wang, Lian Li; Wang, Jinlei; Du, Huiling
Abstract:
A good resistance against mechanical stress is essential for the utilization of metal-organic frameworks (MOFs) in practical applications such as gas sorption, separation, catalysis or energy conversion. Here, we report on the successful modification of the mechanical properties of zeolitic imidazolate frameworks (ZIFs) achieved through a substitution of the terminal group. The mechanical modulus of SALEM-2 was found to significantly improve when the -H groups at position 2 of the imidazole linkers were replaced with electron withdrawing groups (-CHO, -Cl, or -Br). The charge distribution and electron density were analyzed to reveal the mechanism behind the observed variation of the elastic stiffness. Furthermore, ZIF-I with a -I group at position 2 of the imidazole linkers was predicted to exhibit an excellent mechanical strength in our study and then prepared experimentally. The results indicate that an inconspicuous change of the structure of ZIFs, i.e., additional groups strengthening the ZnN4 tetrahedron, will lead to a stiffer framework.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Zheng B, Zhu Y, Fu F, Wang LL, Wang J, et al. (2017) Theoretical prediction of the mechanical properties of zeolitic imidazolate frameworks (ZIFs). RSC Adv 7: 41499–41503. Available: http://dx.doi.org/10.1039/c7ra07242b.
Publisher:
Royal Society of Chemistry (RSC)
Journal:
RSC Adv.
Issue Date:
25-Aug-2017
DOI:
10.1039/c7ra07242b
Type:
Article
ISSN:
2046-2069
Sponsors:
This work was supported by the Natural Science Foundation of China under grant 21503165 and 51372197, Shaanxi Province 100 plan, and the Key Innovation Team of Shaanxi Province (2014KCT-04).
Additional Links:
http://pubs.rsc.org/en/Content/ArticleLanding/2017/RA/C7RA07242B#!divAbstract
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorZheng, Binen
dc.contributor.authorZhu, Yihanen
dc.contributor.authorFu, Fangen
dc.contributor.authorWang, Lian Lien
dc.contributor.authorWang, Jinleien
dc.contributor.authorDu, Huilingen
dc.date.accessioned2017-10-01T05:07:27Z-
dc.date.available2017-10-01T05:07:27Z-
dc.date.issued2017-08-25en
dc.identifier.citationZheng B, Zhu Y, Fu F, Wang LL, Wang J, et al. (2017) Theoretical prediction of the mechanical properties of zeolitic imidazolate frameworks (ZIFs). RSC Adv 7: 41499–41503. Available: http://dx.doi.org/10.1039/c7ra07242b.en
dc.identifier.issn2046-2069en
dc.identifier.doi10.1039/c7ra07242ben
dc.identifier.urihttp://hdl.handle.net/10754/625524-
dc.description.abstractA good resistance against mechanical stress is essential for the utilization of metal-organic frameworks (MOFs) in practical applications such as gas sorption, separation, catalysis or energy conversion. Here, we report on the successful modification of the mechanical properties of zeolitic imidazolate frameworks (ZIFs) achieved through a substitution of the terminal group. The mechanical modulus of SALEM-2 was found to significantly improve when the -H groups at position 2 of the imidazole linkers were replaced with electron withdrawing groups (-CHO, -Cl, or -Br). The charge distribution and electron density were analyzed to reveal the mechanism behind the observed variation of the elastic stiffness. Furthermore, ZIF-I with a -I group at position 2 of the imidazole linkers was predicted to exhibit an excellent mechanical strength in our study and then prepared experimentally. The results indicate that an inconspicuous change of the structure of ZIFs, i.e., additional groups strengthening the ZnN4 tetrahedron, will lead to a stiffer framework.en
dc.description.sponsorshipThis work was supported by the Natural Science Foundation of China under grant 21503165 and 51372197, Shaanxi Province 100 plan, and the Key Innovation Team of Shaanxi Province (2014KCT-04).en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2017/RA/C7RA07242B#!divAbstracten
dc.rightsThis article is licensed under a Creative Commons Attribution 3.0 Unported Licenceen
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/en
dc.titleTheoretical prediction of the mechanical properties of zeolitic imidazolate frameworks (ZIFs)en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalRSC Adv.en
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionSchool of Materials Science and Engineering, Xi'An University of Science and Technology, Xi'an, 710054, , Chinaen
kaust.authorZhu, Yihanen
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