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

被引：103

作者：

Ghoufi, Aziz ^{[1
]}

Benhamed, Karima ^{[1
,2
]}

Boukli-Hacene, Leila ^{[2
]}

Maurin, Guillaume ^{[3
]}

机构：

[1] Univ Rennes 1, CNRS, IPR, Inst Phys Rennes,UMR 6251, F-35042 Rennes, France

[2] Univ Tlemcen, Lab Chim Inorgan & Environm, BP 119, Tilimsen 13000, Algeria

[3] Univ Montpellier, CNRS, UM, UMR 5253,Inst Charles Gerhardt Montpellier, Pl E Bataillon, F-34095 Montpellier 05, France

来源：

ACS CENTRAL SCIENCE | 2017年 / 3卷 / 05期

关键词：

CO2; ADSORPTION; COMPUTATIONAL EXPLORATION; STRUCTURAL TRANSITIONS; MOLECULAR-DYNAMICS; GUEST; SIMULATIONS; BEHAVIOR; STORAGE; SOLIDS; MODEL;

D O I：

10.1021/acscentsci.6b00392

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

收藏

页码：394 / 398

页数：5

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