ZIF-8 gate tuning via terminal group modification: a computational study

Handle URI:
http://hdl.handle.net/10754/614816
Title:
ZIF-8 gate tuning via terminal group modification: a computational study
Authors:
Zheng, Bin; Wang, Lian Li; Du, Lifei; Huang, Kuo-Wei ( 0000-0003-1900-2658 ) ; Du, Huiling
Abstract:
Tuning the pore structure of zeolitic imidazolate frameworks (ZIFs) enables unique control of their material properties. In this work, we used computational methods to examine the gate structure of ZIF-8 tuned by substitution terminal groups. The substitution position and electron affinity of the added groups were shown to be key factors in gate size. Electrostatic interactions are responsible for the variation in gate opening. These results suggest that the post-modification of terminal group in ZIFs can be used to finely tune the pore gate, opening up new strategies in the design of ZIFs with desired properties.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
ZIF-8 gate tuning via terminal group modification: a computational study 2016 Chemical Physics Letters
Publisher:
Elsevier BV
Journal:
Chemical Physics Letters
Issue Date:
24-Jun-2016
DOI:
10.1016/j.cplett.2016.06.069
Type:
Article
ISSN:
00092614
Sponsors:
This work was supported by the Natural Science Foundation of China under grant 21503165, 51501146 and 51372197, the Key Innovation Team of Shaanxi Province (2014KCT-04), the Major International Joint Research Program of Shaanxi Province (2012KW-10).
Additional Links:
http://linkinghub.elsevier.com/retrieve/pii/S000926141630464X
Appears in Collections:
Articles

Full metadata record

DC FieldValue Language
dc.contributor.authorZheng, Binen
dc.contributor.authorWang, Lian Lien
dc.contributor.authorDu, Lifeien
dc.contributor.authorHuang, Kuo-Weien
dc.contributor.authorDu, Huilingen
dc.date.accessioned2016-06-27T10:22:44Z-
dc.date.available2016-06-27T10:22:44Z-
dc.date.issued2016-06-24-
dc.identifier.citationZIF-8 gate tuning via terminal group modification: a computational study 2016 Chemical Physics Lettersen
dc.identifier.issn00092614-
dc.identifier.doi10.1016/j.cplett.2016.06.069-
dc.identifier.urihttp://hdl.handle.net/10754/614816-
dc.description.abstractTuning the pore structure of zeolitic imidazolate frameworks (ZIFs) enables unique control of their material properties. In this work, we used computational methods to examine the gate structure of ZIF-8 tuned by substitution terminal groups. The substitution position and electron affinity of the added groups were shown to be key factors in gate size. Electrostatic interactions are responsible for the variation in gate opening. These results suggest that the post-modification of terminal group in ZIFs can be used to finely tune the pore gate, opening up new strategies in the design of ZIFs with desired properties.en
dc.description.sponsorshipThis work was supported by the Natural Science Foundation of China under grant 21503165, 51501146 and 51372197, the Key Innovation Team of Shaanxi Province (2014KCT-04), the Major International Joint Research Program of Shaanxi Province (2012KW-10).en
dc.language.isoenen
dc.publisherElsevier BVen
dc.relation.urlhttp://linkinghub.elsevier.com/retrieve/pii/S000926141630464Xen
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Chemical Physics Letters. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Chemical Physics Letters, 24 June 2016. DOI: 10.1016/j.cplett.2016.06.069en
dc.titleZIF-8 gate tuning via terminal group modification: a computational studyen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalChemical Physics Lettersen
dc.eprint.versionPost-printen
dc.contributor.institutionSchool of Materials Science and Engineering, Xi’an University of Science and Technology, Xi’an 710054, PR Chinaen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorHuang, Kuo-Weien
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