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

ABSTRACT: 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 CO₂ over CH₄ via a molecular sieving that paves the way toward the optimization of current separation-based processes.

SUBMITTER: Ghoufi A

PROVIDER: S-EPMC5445524 | biostudies-literature | 2017 May

REPOSITORIES: biostudies-literature

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

Ghoufi Aziz A Benhamed Karima K Boukli-Hacene Leila L Maurin Guillaume G

ACS central science 20170407 5

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 ...[more]

PMID: 28573200

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Thermodynamics of the Flexible Metal-Organic Framework Material MIL-53(Cr) From First Principles.

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