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

Aziz Ghoufi (1) , Karima Benhamed (1) , Leila Boukli-Hacene (2) , Guillaume Maurin (3)

1 IPR - Institut de Physique de Rennes
2 Université Aboubekr Belkaid - University of Belkaïd Abou Bekr [Tlemcen]
3 ICGM - Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier

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.

Domains: Physics [physics]

Aziz Ghoufi, Karima Benhamed, Leila Boukli-Hacene, Guillaume Maurin. Electrically Induced Breathing of the MIL-53(Cr) Metal-Organic Framework. ACS Central Science, 2017, 3 (5), pp.394--398. ⟨10.1021/acscentsci.6b00392⟩. ⟨hal-01559999⟩