Show simple item record

dc.contributor.authorZheng, Bin
dc.contributor.authorZhu, Yihan
dc.contributor.authorFu, Fang
dc.contributor.authorWang, Lian Li
dc.contributor.authorWang, Jinlei
dc.contributor.authorDu, Huiling
dc.date.accessioned2017-10-01T05:07:27Z
dc.date.available2017-10-01T05:07:27Z
dc.date.issued2017-08-25
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.
dc.identifier.issn2046-2069
dc.identifier.doi10.1039/c7ra07242b
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.
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).
dc.publisherRoyal Society of Chemistry (RSC)
dc.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2017/RA/C7RA07242B#!divAbstract
dc.rightsThis article is licensed under a Creative Commons Attribution 3.0 Unported Licence
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/
dc.titleTheoretical prediction of the mechanical properties of zeolitic imidazolate frameworks (ZIFs)
dc.typeArticle
dc.contributor.departmentAdvanced Membranes and Porous Materials Research Center
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalRSC Advances
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionSchool of Materials Science and Engineering, Xi'An University of Science and Technology, Xi'an, 710054, , China
kaust.personZhu, Yihan
refterms.dateFOA2018-06-13T14:43:42Z


Files in this item

Thumbnail
Name:
c7ra07242b.pdf
Size:
441.1Kb
Format:
PDF
Description:
Main article
Thumbnail
Name:
c7ra07242b1.pdf
Size:
706.7Kb
Format:
PDF
Description:
Supplemental files

This item appears in the following Collection(s)

Show simple item record

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence
Except where otherwise noted, this item's license is described as This article is licensed under a Creative Commons Attribution 3.0 Unported Licence