Ghoufi Aziz, Benhamed Karima, Boukli-Hacene Leila, Maurin Guillaume
Institut de Physique de Rennes, IPR, CNRS-Université de Rennes 1, UMR CNRS 6251, 35042 Rennes, France.
Université de Tlemcen, Laboratoire de Chimie Inorganique et Environnement, BP 119, Tilimsen 13000, Algeria.
ACS Cent Sci. 2017 May 24;3(5):394-398. doi: 10.1021/acscentsci.6b00392. Epub 2017 Apr 7.
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 over CH via a molecular sieving that paves the way toward the optimization of current separation-based processes.
先前已对MIL-53（Cr）金属有机框架（MOF）在客体吸附、热刺激和机械刺激下的呼吸行为进行了研究。在此，基于使用精确力场来描述这种多孔框架柔韧性的先进分子模拟表明，施加电场会诱导该MOF的结构转变，导致一级相变和超过40%的体积变化。这促使我们对MIL-53（Cr）的孔径进行电调谐，以期提出一种新概念，即通过分子筛分选择性地捕获CO而非CH，这为优化当前基于分离的过程铺平了道路。
