Gas Adsorption and Separation by the Al-Based Metal-Organic Framework MIL-160

Author(s)

Borges, Daiane Damasceno ^{[1, 2, 3]} ; Normand, Perine ^[4] ; Permiakova, Anastasia ^[5] ; Babarao, Ravichandar ^{[6, 7]} ; Heymans, Nicolas ^[4] ; Galvao, Douglas S. ^{[1, 2]} ; Serre, Christian ^[8] ; De Weireld, Guy ^[4] ; Maurin, Guillaume ^[3]

Affiliation

^[1] Univ Estadual Campinas, UNICAMP, Appl Phys Dept, BR-13083959 Campinas, SP - Brazil

^[2] Univ Estadual Campinas, UNICAMP, Ctr Computat Engn & Sci, BR-13083959 Campinas, SP - Brazil

^[3] Univ Montpellier, CNRS, UMR 5253, Inst Charles Gerhardt Montpellier, F-34095 Montpellier 05 - France

^[4] Univ Mons, Fac Polytech, Serv Thermodynam, Pl Parc 20, B-7000 Mons - Belgium

^[5] Univ Paris Saclay, Univ Versailles St Quentin Yvelines, Inst Lavoisier Versailles, CNRS, UMR 8180, 45 Ave Etats Unis, F-78035 Versailles - France

^[6] RMIT Univ, Sch Sci, Melbourne, Vic 3001 - Australia

^[7] Commonwealth Sci & Ind Res Org CSIRO Mfg, Clayton, Vic 3169 - Australia

^[8] PSL Res Univ, Ecole Super Phys & Chim Ind Paris, Ecole Normale Super, Inst Mat Poreux Paris, CNRS, FRE 2000, F-75005 Paris - France

• Document type: Journal article
• Source: Journal of Physical Chemistry C; v. 121, n. 48, p. 26822-26832, DEC 7 2017.
• Web of Science Citations: 11

Abstract

One of the most promising technologies, with a low energy penalty, for CO2 capture from diverse gas mixtures is based on the adsorption process using adsorbents. Many efforts are still currently deployed to search for water stable porous metal-organic frameworks (MOFs) with high CO2 affinity combined with large CO2 uptake. In this context, we have selected the water stable and easily scalable Al-based MOF MIL-160 showing an ultramicroporosity and potential interacting sites (hydroxyl and furan), both features being a priori relevant to favor the selective adsorption of CO2 over other gases including H-2, N-2, CH4, and CO. Density functional theory (DFT) and force-field-based grand-canonical Monte Carlo (GCMC) simulations were first coupled to predict the strength of host/guest interactions and the adsorption isotherms for all guests as single components and binary mixtures. This computational approach reveals the promises of this solid for the selective adsorption of CO2 with respect to these other investigated gases, controlled by a combination of thermodynamics and confinement effects. These predicted performances were further supported by real-coadsorption measurements performed on shaped samples which indicated that MIL-160(Al) shows promising performance for the selective CO2 capture in post- and pre-combustion conditions. (AU)

• FAPESP's process: 15/14703-9 - Theoretical study on the structural and mechanical properties of MOFs (metal-organic frameworks)
• Grantee: Daiane Damasceno Borges
• Support Opportunities: Scholarships in Brazil - Post-Doctoral