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Electrically Induced Breathing of the MIL-53(Cr) Metal–Organic Framework

[Image: see text] The breathing behavior of the MIL-53(Cr) metal–organic framework (MOF) has been explored previously upon guest-adsorption and thermal and mechanical stimuli. Here, advanced molecular simulations based on the use of an accurate force field to describe the flexibility of this porous...

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Autores principales: Ghoufi, Aziz, Benhamed, Karima, Boukli-Hacene, Leila, Maurin, Guillaume
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5445524/
https://www.ncbi.nlm.nih.gov/pubmed/28573200
http://dx.doi.org/10.1021/acscentsci.6b00392
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author Ghoufi, Aziz
Benhamed, Karima
Boukli-Hacene, Leila
Maurin, Guillaume
author_facet Ghoufi, Aziz
Benhamed, Karima
Boukli-Hacene, Leila
Maurin, Guillaume
author_sort Ghoufi, Aziz
collection PubMed
description [Image: see text] The breathing behavior of the MIL-53(Cr) metal–organic framework (MOF) has been explored previously upon guest-adsorption and thermal and mechanical stimuli. Here, advanced molecular simulations based on the use of an accurate force field to describe the flexibility of this porous framework demonstrate that the application of an electrical field induces the structural switching of this MOF leading to a first-order transition and a volume change of more than 40%. This motivated us to electrically tune the pore size of MIL-53(Cr) with the idea to propose a new concept to selectively capture CO(2) over CH(4) via a molecular sieving that paves the way toward the optimization of current separation-based processes.
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spelling pubmed-54455242017-06-01 Electrically Induced Breathing of the MIL-53(Cr) Metal–Organic Framework Ghoufi, Aziz Benhamed, Karima Boukli-Hacene, Leila Maurin, Guillaume ACS Cent Sci [Image: see text] The breathing behavior of the MIL-53(Cr) metal–organic framework (MOF) has been explored previously upon guest-adsorption and thermal and mechanical stimuli. Here, advanced molecular simulations based on the use of an accurate force field to describe the flexibility of this porous framework demonstrate that the application of an electrical field induces the structural switching of this MOF leading to a first-order transition and a volume change of more than 40%. This motivated us to electrically tune the pore size of MIL-53(Cr) with the idea to propose a new concept to selectively capture CO(2) over CH(4) via a molecular sieving that paves the way toward the optimization of current separation-based processes. American Chemical Society 2017-04-07 2017-05-24 /pmc/articles/PMC5445524/ /pubmed/28573200 http://dx.doi.org/10.1021/acscentsci.6b00392 Text en Copyright © 2017 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle Ghoufi, Aziz
Benhamed, Karima
Boukli-Hacene, Leila
Maurin, Guillaume
Electrically Induced Breathing of the MIL-53(Cr) Metal–Organic Framework
title Electrically Induced Breathing of the MIL-53(Cr) Metal–Organic Framework
title_full Electrically Induced Breathing of the MIL-53(Cr) Metal–Organic Framework
title_fullStr Electrically Induced Breathing of the MIL-53(Cr) Metal–Organic Framework
title_full_unstemmed Electrically Induced Breathing of the MIL-53(Cr) Metal–Organic Framework
title_short Electrically Induced Breathing of the MIL-53(Cr) Metal–Organic Framework
title_sort electrically induced breathing of the mil-53(cr) metal–organic framework
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5445524/
https://www.ncbi.nlm.nih.gov/pubmed/28573200
http://dx.doi.org/10.1021/acscentsci.6b00392
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